2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide

C14H18ClN3O3 — CID 64856669

IUPAC2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Cl)c1[N+](=O)[O-])C1CCCCCC1
InChIInChI=1S/C14H18ClN3O3/c1-17(10-6-4-2-3-5-7-10)14(19)11-8-9-16-13(15)12(11)18(20)21/h8-10H,2-7H2,1H3
InChIKeySHIVGVCYGALBDM-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.44
Rot. Bonds3

About 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide

2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide (PubChem CID 64856669) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
PubChem CID64856669
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
SMILESCN(C(=O)c1ccnc(Cl)c1[N+](=O)[O-])C1CCCCCC1
InChIInChI=1S/C14H18ClN3O3/c1-17(10-6-4-2-3-5-7-10)14(19)11-8-9-16-13(15)12(11)18(20)21/h8-10H,2-7H2,1H3
InChIKeySHIVGVCYGALBDM-UHFFFAOYSA-N
XLogP3.44
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

2-chloro-N-methyl-3-nitro-N-(oxolan-3-yl)pyridine-4-carboxamide
CID 79208597
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64865935
3-chloro-N-cyclopentyl-N-methyl-2-nitrobenzamide
CID 79831168
2-chloro-N-cycloheptyl-N-methylpyridine-3-carboxamide
CID 43409219
2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide
CID 106934906
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
2-chloro-N-cyclopentyl-N-methyl-3-nitrobenzamide
CID 112576264
2-chloro-N-methyl-N-(2-methylsulfonylethyl)-3-nitropyridine-4-carboxamide
CID 79208594
2-chloro-N-(2-fluorophenyl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64857632
2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide
CID 64868737
2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide
CID 102978941
2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 64857246

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide (CID 64856669) is 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide is CN(C(=O)c1ccnc(Cl)c1[N+](=O)[O-])C1CCCCCC1.
What is the InChIKey of 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide?
The InChIKey is SHIVGVCYGALBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-17(10-6-4-2-3-5-7-10)14(19)11-8-9-16-13(15)12(11)18(20)21/h8-10H,2-7H2,1H3.
What are the key properties of 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide?
2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 64856669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).