4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide

C13H16N4O3 — CID 19688195

IUPAC4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
SMILESC=CCCc1cc(C)c(C(=O)N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-4-5-9-6-8(2)10(7-11(9)17(19)20)12(18)16-13(14)15/h3,6-7H,1,4-5H2,2H3,(H4,14,15,16,18)
InChIKeyLCAZMQNFPSFCQU-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.44
Rot. Bonds5

About 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide

4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide (PubChem CID 19688195) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
PubChem CID19688195
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
SMILESC=CCCc1cc(C)c(C(=O)N=C(N)N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O3/c1-3-4-5-9-6-8(2)10(7-11(9)17(19)20)12(18)16-13(14)15/h3,6-7H,1,4-5H2,2H3,(H4,14,15,16,18)
InChIKeyLCAZMQNFPSFCQU-UHFFFAOYSA-N
XLogP1.44
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-4-hex-2-enyl-2-methyl-5-nitrobenzamide;4-hex-2-enyl-2-methyl-5-nitrobenzoyl chloride
CID 162175832
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide
CID 18927353
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 159008620
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
N-(diaminomethylidene)-2-methyl-5-nitro-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 18927074
4-tert-butylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide;4-tert-butylsulfonyl-2-ethyl-5-nitrobenzoyl chloride
CID 160573997
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927369
4-but-2-enyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-2-enyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 160698883
4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
4-but-3-enyl-2-nitrobenzoic acid
CID 174589047

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
The IUPAC name of 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide (CID 19688195) is 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
The canonical SMILES for 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide is C=CCCc1cc(C)c(C(=O)N=C(N)N)cc1[N+](=O)[O-].
What is the InChIKey of 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
The InChIKey is LCAZMQNFPSFCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-4-5-9-6-8(2)10(7-11(9)17(19)20)12(18)16-13(14)15/h3,6-7H,1,4-5H2,2H3,(H4,14,15,16,18).
What are the key properties of 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide?
4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide has a molecular weight of 276.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 19688195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).