2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile

C13H15ClN4O2 — CID 63625562

IUPAC2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(Nc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H15ClN4O2/c14-12-9-11(18(19)20)1-2-13(12)16-10-3-6-17(7-4-10)8-5-15/h1-2,9-10,16H,3-4,6-8H2
InChIKeyZYSQENQKSPRJIP-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.65
Rot. Bonds4

About 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile

2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile (PubChem CID 63625562) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
PubChem CID63625562
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(Nc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H15ClN4O2/c14-12-9-11(18(19)20)1-2-13(12)16-10-3-6-17(7-4-10)8-5-15/h1-2,9-10,16H,3-4,6-8H2
InChIKeyZYSQENQKSPRJIP-UHFFFAOYSA-N
XLogP2.65
TPSA82.20 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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625912
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
CID 63336937
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230646
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096
2-chloro-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561196
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826236
5-(2-chloro-4-nitroanilino)piperidin-2-one
CID 62490251
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
CID 114901231
N-(4-bromo-2-chlorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43774950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile (CID 63625562) is 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile is N#CCN1CCC(Nc2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile?
The InChIKey is ZYSQENQKSPRJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-12-9-11(18(19)20)1-2-13(12)16-10-3-6-17(7-4-10)8-5-15/h1-2,9-10,16H,3-4,6-8H2.
What are the key properties of 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile?
2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile has a molecular weight of 294.74 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 63625562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).