N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide

C14H18ClN3O3 — CID 107186554

IUPACN-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CCCCC1C(=O)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c1-14(2)8-4-3-5-9(14)13(19)17-12-10(18(20)21)6-7-11(15)16-12/h6-7,9H,3-5,8H2,1-2H3,(H,16,17,19)
InChIKeySOKZZPFCCNRZMO-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.80
Rot. Bonds3

About N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide

N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide (PubChem CID 107186554) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide
PubChem CID107186554
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC NameN-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CCCCC1C(=O)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c1-14(2)8-4-3-5-9(14)13(19)17-12-10(18(20)21)6-7-11(15)16-12/h6-7,9H,3-5,8H2,1-2H3,(H,16,17,19)
InChIKeySOKZZPFCCNRZMO-UHFFFAOYSA-N
XLogP3.80
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.80
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide?
The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide (CID 107186554) is N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide is CC1(C)CCCCC1C(=O)Nc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide?
The InChIKey is SOKZZPFCCNRZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-14(2)8-4-3-5-9(14)13(19)17-12-10(18(20)21)6-7-11(15)16-12/h6-7,9H,3-5,8H2,1-2H3,(H,16,17,19).
What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide?
N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-nitro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 107186554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).