N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide

C15H21N3O3 — CID 4097722

IUPACN-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide
SMILESCCCC(CCC)=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-4-6-13(7-5-2)16-17-15(19)12-9-8-11(3)14(10-12)18(20)21/h8-10H,4-7H2,1-3H3,(H,17,19)
InChIKeyMRZVGIVRJAPNGM-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.59
Rot. Bonds7

About N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide

N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide (PubChem CID 4097722) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide
PubChem CID4097722
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide
SMILESCCCC(CCC)=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O3/c1-4-6-13(7-5-2)16-17-15(19)12-9-8-11(3)14(10-12)18(20)21/h8-10H,4-7H2,1-3H3,(H,17,19)
InChIKeyMRZVGIVRJAPNGM-UHFFFAOYSA-N
XLogP3.59
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[1-(4-ethylphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 840460
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6265756
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
3,4,5-triethoxy-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6055861
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
4-methyl-N-[(2-methyl-1-phenylpropylidene)amino]-3-nitrobenzamide
CID 4183626
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542
N-[1-(3-hydroxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 4277807
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methyl-3-nitrobenzamide
CID 6138668
3-methyl-4-nitro-N-(1-phenylpentylideneamino)benzamide
CID 5201298
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764

Frequently Asked Questions

What is the IUPAC name of N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide (CID 4097722) is N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide is CCCC(CCC)=NNC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide?
The InChIKey is MRZVGIVRJAPNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-6-13(7-5-2)16-17-15(19)12-9-8-11(3)14(10-12)18(20)21/h8-10H,4-7H2,1-3H3,(H,17,19).
What are the key properties of N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide?
N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4097722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).