(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide

C16H13N5O3 — CID 108816772

IUPAC(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H13N5O3/c1-11-6-7-13(10-18-11)19-9-12(8-17)16(22)20-14-4-2-3-5-15(14)21(23)24/h2-7,9-10,19H,1H3,(H,20,22)/b12-9-
InChIKeyPDLKJNRPOHEHRK-XFXZXTDPSA-N
MW323.31 g/mol
LogP2.76
Rot. Bonds5

About (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide (PubChem CID 108816772) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
PubChem CID108816772
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C16H13N5O3/c1-11-6-7-13(10-18-11)19-9-12(8-17)16(22)20-14-4-2-3-5-15(14)21(23)24/h2-7,9-10,19H,1H3,(H,20,22)/b12-9-
InChIKeyPDLKJNRPOHEHRK-XFXZXTDPSA-N
XLogP2.76
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
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)-2-cyano-N-(2-cyanophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108826838
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816701
(Z)-2-cyano-3-(3-methylanilino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816537
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108852839
(Z)-2-cyano-N-(2-nitrophenyl)-3-(4-sulfamoylanilino)prop-2-enamide
CID 108816492
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816774
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108829065
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide (CID 108816772) is (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide?
The InChIKey is PDLKJNRPOHEHRK-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-11-6-7-13(10-18-11)19-9-12(8-17)16(22)20-14-4-2-3-5-15(14)21(23)24/h2-7,9-10,19H,1H3,(H,20,22)/b12-9-.
What are the key properties of (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide has a molecular weight of 323.31 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108816772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).