methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate

C14H16N4O4 — CID 133275695

IUPACmethyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(Nc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C14H16N4O4/c1-22-14(19)17-6-2-3-11(9-17)16-13-5-4-12(18(20)21)7-10(13)8-15/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyHPXMNNSKOMXXQP-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.11
Rot. Bonds3

About methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate

methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate (PubChem CID 133275695) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
PubChem CID133275695
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Namemethyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(Nc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C14H16N4O4/c1-22-14(19)17-6-2-3-11(9-17)16-13-5-4-12(18(20)21)7-10(13)8-15/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeyHPXMNNSKOMXXQP-UHFFFAOYSA-N
XLogP2.11
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
CID 133385681
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
2-[(1-acetylpiperidin-4-yl)amino]-5-nitrobenzonitrile
CID 39967639
4-(2-cyano-4-nitroanilino)piperidine-1-carboxamide
CID 43790302
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561
2-[(1-cyclopropylpyrrolidin-3-yl)amino]-5-nitrobenzonitrile
CID 47807763
4-(2-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 60725680
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 96999797
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5131579
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
[3-(methylamino)piperidin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 62534652

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate (CID 133275695) is methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate is COC(=O)N1CCCC(Nc2ccc([N+](=O)[O-])cc2C#N)C1.
What is the InChIKey of methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate?
The InChIKey is HPXMNNSKOMXXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-22-14(19)17-6-2-3-11(9-17)16-13-5-4-12(18(20)21)7-10(13)8-15/h4-5,7,11,16H,2-3,6,9H2,1H3.
What are the key properties of methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate?
methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyano-4-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 133275695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).