N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C16H18ClN3O3 — CID 4301695

IUPACN-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCC12CCCCC1C2C(=O)NN=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H18ClN3O3/c1-16-7-3-2-4-12(16)14(16)15(21)19-18-9-10-8-11(20(22)23)5-6-13(10)17/h5-6,8-9,12,14H,2-4,7H2,1H3,(H,19,21)
InChIKeyIHXGFANIUKFPRF-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.52
Rot. Bonds4

About N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 4301695) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID4301695
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC NameN-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESCC12CCCCC1C2C(=O)NN=Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H18ClN3O3/c1-16-7-3-2-4-12(16)14(16)15(21)19-18-9-10-8-11(20(22)23)5-6-13(10)17/h5-6,8-9,12,14H,2-4,7H2,1H3,(H,19,21)
InChIKeyIHXGFANIUKFPRF-UHFFFAOYSA-N
XLogP3.52
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.52
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

(1R,6R,7S)-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11917279
(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98104223
2-[5-[(Z)-[[(1S,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126054974
(1S,6R,7S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136856611
(1S,6S,7R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137030314
(1S,6S,7S)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11894540
(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98198110
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
(1R,6R,7S)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135855751
N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135699491
(1S,6R,7S)-N-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136829032
(1S,6S,7S)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11900838

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 4301695) is N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is CC12CCCCC1C2C(=O)NN=Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is IHXGFANIUKFPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-16-7-3-2-4-12(16)14(16)15(21)19-18-9-10-8-11(20(22)23)5-6-13(10)17/h5-6,8-9,12,14H,2-4,7H2,1H3,(H,19,21).
What are the key properties of N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 335.79 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 4301695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).