2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile

C13H15ClN4O2 — CID 163206956

IUPAC2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Nc2nc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15ClN4O2/c14-12-6-5-11(18(19)20)13(17-12)16-10-3-1-9(2-4-10)7-8-15/h5-6,9-10H,1-4,7H2,(H,16,17)
InChIKeyMDMFHQIBPBYEFD-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.53
Rot. Bonds4

About 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile

2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile (PubChem CID 163206956) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile
PubChem CID163206956
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(Nc2nc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15ClN4O2/c14-12-6-5-11(18(19)20)13(17-12)16-10-3-1-9(2-4-10)7-8-15/h5-6,9-10H,1-4,7H2,(H,16,17)
InChIKeyMDMFHQIBPBYEFD-UHFFFAOYSA-N
XLogP3.53
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-chloro-N-cyclohexyl-3-nitropyridin-2-amine
CID 43152693
2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 106193246
6-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitropyridin-2-amine
CID 63549781
3-nitro-6-[(4-propylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471477
5-[(6-chloro-3-nitro-2-pyridinyl)amino]-1-methylpiperidin-2-one
CID 64669439
6-chloro-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 63705752
2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol
CID 113394870
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-N-cyclopropylpropanamide
CID 79401201
6-chloro-N-(2-cyclopentyloxyethyl)-3-nitropyridin-2-amine
CID 63833190
2-[(6-chloro-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 43500336
6-chloro-3-nitro-N-[[(2S)-oxetan-2-yl]methyl]pyridin-2-amine
CID 166095090
N-cyclobutyl-6-ethynyl-3-nitropyridin-2-amine
CID 90426708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile (CID 163206956) is 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile is N#CCC1CCC(Nc2nc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile?
The InChIKey is MDMFHQIBPBYEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-12-6-5-11(18(19)20)13(17-12)16-10-3-1-9(2-4-10)7-8-15/h5-6,9-10H,1-4,7H2,(H,16,17).
What are the key properties of 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile?
2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile has a molecular weight of 294.74 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]acetonitrile is sourced from PubChem (CID 163206956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).