N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride

C29H36ClN5O6 — CID 162175832

IUPACN-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride
SMILESCCCC=CCc1cc(C)c(C(=O)Cl)cc1[N+](=O)[O-].CCCC=CCc1cc(C)c(C(=O)N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3.C14H16ClNO3/c1-3-4-5-6-7-11-8-10(2)12(9-13(11)19(21)22)14(20)18-15(16)17;1-3-4-5-6-7-11-8-10(2)12(14(15)17)9-13(11)16(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H4,16,17,18,20);5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZOJPWFFWUUHHKZ-UHFFFAOYSA-N
MW586.09 g/mol
LogP6.40
Rot. Bonds12

About N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride

N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride (PubChem CID 162175832) has the molecular formula C29H36ClN5O6 and a molecular weight of 586.09 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride
PubChem CID162175832
Molecular FormulaC29H36ClN5O6
Molecular Weight586.09 g/mol
Exact Mass585.24
IUPAC NameN-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride
SMILESCCCC=CCc1cc(C)c(C(=O)Cl)cc1[N+](=O)[O-].CCCC=CCc1cc(C)c(C(=O)N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3.C14H16ClNO3/c1-3-4-5-6-7-11-8-10(2)12(9-13(11)19(21)22)14(20)18-15(16)17;1-3-4-5-6-7-11-8-10(2)12(14(15)17)9-13(11)16(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H4,16,17,18,20);5-6,8-9H,3-4,7H2,1-2H3
InChIKeyZOJPWFFWUUHHKZ-UHFFFAOYSA-N
XLogP6.40
TPSA184.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.09
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 19688195
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 159008620
4-but-2-enyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-2-enyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 160698883
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
4-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-butylsulfonyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 158201155
N-(diaminomethylidene)-2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzamide;2-methyl-4-pentylsulfonyl-5-(trifluoromethyl)benzoyl chloride
CID 160764676
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927353
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664
4-but-3-en-2-yl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-3-en-2-yl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 158286251
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride?
The IUPAC name of N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride (CID 162175832) is N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride.
What is the SMILES notation for N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride?
The canonical SMILES for N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride is CCCC=CCc1cc(C)c(C(=O)Cl)cc1[N+](=O)[O-].CCCC=CCc1cc(C)c(C(=O)N=C(N)N)cc1[N+](=O)[O-].
What is the InChIKey of N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride?
The InChIKey is ZOJPWFFWUUHHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3.C14H16ClNO3/c1-3-4-5-6-7-11-8-10(2)12(9-13(11)19(21)22)14(20)18-15(16)17;1-3-4-5-6-7-11-8-10(2)12(14(15)17)9-13(11)16(18)19/h5-6,8-9H,3-4,7H2,1-2H3,(H4,16,17,18,20);5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride?
N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride has a molecular weight of 586.09 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride is sourced from PubChem (CID 162175832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).