N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide

C18H13ClN4O3 — CID 1048793

IUPACN-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1ccc2cc(C=NNC(=O)c3cccc([N+](=O)[O-])c3)c(Cl)nc2c1
InChIInChI=1S/C18H13ClN4O3/c1-11-5-6-12-8-14(17(19)21-16(12)7-11)10-20-22-18(24)13-3-2-4-15(9-13)23(25)26/h2-10H,1H3,(H,22,24)
InChIKeyOPQHNFFKGPRYES-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.87
Rot. Bonds4

About N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide

N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 1048793) has the molecular formula C18H13ClN4O3 and a molecular weight of 368.78 g/mol. Its IUPAC name is N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide
PubChem CID1048793
Molecular FormulaC18H13ClN4O3
Molecular Weight368.78 g/mol
Exact Mass368.07
IUPAC NameN-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide
SMILESCc1ccc2cc(C=NNC(=O)c3cccc([N+](=O)[O-])c3)c(Cl)nc2c1
InChIInChI=1S/C18H13ClN4O3/c1-11-5-6-12-8-14(17(19)21-16(12)7-11)10-20-22-18(24)13-3-2-4-15(9-13)23(25)26/h2-10H,1H3,(H,22,24)
InChIKeyOPQHNFFKGPRYES-UHFFFAOYSA-N
XLogP3.87
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-fluorobenzamide
CID 9236611
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3,4,5-trimethoxybenzamide
CID 3624333
N-[(Z)-(2-chloro-6-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 137058209
2,7-dimethyl-N'-(3-nitrobenzoyl)quinoline-3-carbohydrazide
CID 38767727
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135623996
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136712211
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912949
3-nitro-N-(quinolin-8-ylmethylideneamino)benzamide
CID 869572
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 135443110
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]-3-nitrobenzamide
CID 6865590

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide (CID 1048793) is N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide is Cc1ccc2cc(C=NNC(=O)c3cccc([N+](=O)[O-])c3)c(Cl)nc2c1.
What is the InChIKey of N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is OPQHNFFKGPRYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3/c1-11-5-6-12-8-14(17(19)21-16(12)7-11)10-20-22-18(24)13-3-2-4-15(9-13)23(25)26/h2-10H,1H3,(H,22,24).
What are the key properties of N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide?
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 368.78 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 1048793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).