(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

C16H12ClN5O4 — CID 108852844

IUPAC(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\Nc1cc(Cl)ccn1
InChIInChI=1S/C16H12ClN5O4/c1-26-14-7-12(22(24)25)2-3-13(14)21-16(23)10(8-18)9-20-15-6-11(17)4-5-19-15/h2-7,9H,1H3,(H,19,20)(H,21,23)/b10-9-
InChIKeyNCKAOKKJYZPXAW-KTKRTIGZSA-N
MW373.76 g/mol
LogP3.11
Rot. Bonds6

About (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (PubChem CID 108852844) has the molecular formula C16H12ClN5O4 and a molecular weight of 373.76 g/mol. Its IUPAC name is (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
PubChem CID108852844
Molecular FormulaC16H12ClN5O4
Molecular Weight373.76 g/mol
Exact Mass373.06
IUPAC Name(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\Nc1cc(Cl)ccn1
InChIInChI=1S/C16H12ClN5O4/c1-26-14-7-12(22(24)25)2-3-13(14)21-16(23)10(8-18)9-20-15-6-11(17)4-5-19-15/h2-7,9H,1H3,(H,19,20)(H,21,23)/b10-9-
InChIKeyNCKAOKKJYZPXAW-KTKRTIGZSA-N
XLogP3.11
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853590
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852606
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108852839
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108827707
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852668
(Z)-N-(2-chlorophenyl)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108824606

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (CID 108852844) is (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\Nc1cc(Cl)ccn1.
What is the InChIKey of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The InChIKey is NCKAOKKJYZPXAW-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H12ClN5O4/c1-26-14-7-12(22(24)25)2-3-13(14)21-16(23)10(8-18)9-20-15-6-11(17)4-5-19-15/h2-7,9H,1H3,(H,19,20)(H,21,23)/b10-9-.
What are the key properties of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 373.76 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).