(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

C16H18N4O4 — CID 108862432

IUPAC(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1ccc([N+](=O)[O-])cc1N/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C16H18N4O4/c1-24-15-6-5-13(20(22)23)9-14(15)18-11-12(10-17)16(21)19-7-3-2-4-8-19/h5-6,9,11,18H,2-4,7-8H2,1H3/b12-11-
InChIKeyZTEYEQRMJPDFDH-QXMHVHEDSA-N
MW330.34 g/mol
LogP2.44
Rot. Bonds5

About (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108862432) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108862432
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1ccc([N+](=O)[O-])cc1N/C=C(/C#N)C(=O)N1CCCCC1
InChIInChI=1S/C16H18N4O4/c1-24-15-6-5-13(20(22)23)9-14(15)18-11-12(10-17)16(21)19-7-3-2-4-8-19/h5-6,9,11,18H,2-4,7-8H2,1H3/b12-11-
InChIKeyZTEYEQRMJPDFDH-QXMHVHEDSA-N
XLogP2.44
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(Z)-3-(4-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862238
N-(2-methoxy-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 47191407
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839420
(E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126375443
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824918
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
N-(2-methoxy-5-nitrophenyl)-3-[(2-oxo-2-piperidin-1-ylacetyl)hydrazinylidene]butanamide
CID 3758637
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862230

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 108862432) is (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is COc1ccc([N+](=O)[O-])cc1N/C=C(/C#N)C(=O)N1CCCCC1.
What is the InChIKey of (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ZTEYEQRMJPDFDH-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-24-15-6-5-13(20(22)23)9-14(15)18-11-12(10-17)16(21)19-7-3-2-4-8-19/h5-6,9,11,18H,2-4,7-8H2,1H3/b12-11-.
What are the key properties of (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 330.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108862432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).