2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one

C14H18ClN3O3 — CID 115587016

IUPAC2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
SMILESCC(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCCCC1
InChIInChI=1S/C14H18ClN3O3/c1-10(14(19)17-7-3-2-4-8-17)16-12-6-5-11(15)9-13(12)18(20)21/h5-6,9-10,16H,2-4,7-8H2,1H3
InChIKeyKHMCCNQTWMXRQU-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.06
Rot. Bonds4

About 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one

2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one (PubChem CID 115587016) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
PubChem CID115587016
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
SMILESCC(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCCCC1
InChIInChI=1S/C14H18ClN3O3/c1-10(14(19)17-7-3-2-4-8-17)16-12-6-5-11(15)9-13(12)18(20)21/h5-6,9-10,16H,2-4,7-8H2,1H3
InChIKeyKHMCCNQTWMXRQU-UHFFFAOYSA-N
XLogP3.06
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587014
2-(2-methyl-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115571726
2-(4-methyl-3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 115571718
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one
CID 43126506
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607535

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one (CID 115587016) is 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one is CC(Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCCCC1.
What is the InChIKey of 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one?
The InChIKey is KHMCCNQTWMXRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-10(14(19)17-7-3-2-4-8-17)16-12-6-5-11(15)9-13(12)18(20)21/h5-6,9-10,16H,2-4,7-8H2,1H3.
What are the key properties of 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one?
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one has a molecular weight of 311.77 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 115587016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).