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

C15H10ClN5O3 — CID 108853590

IUPAC(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cc(Cl)ccn1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN5O3/c16-11-4-5-18-14(6-11)19-9-10(8-17)15(22)20-12-2-1-3-13(7-12)21(23)24/h1-7,9H,(H,18,19)(H,20,22)/b10-9-
InChIKeyVXZLXPABTLTFBO-KTKRTIGZSA-N
MW343.73 g/mol
LogP3.10
Rot. Bonds5

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

(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 108853590) has the molecular formula C15H10ClN5O3 and a molecular weight of 343.73 g/mol. Its IUPAC name is (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID108853590
Molecular FormulaC15H10ClN5O3
Molecular Weight343.73 g/mol
Exact Mass343.05
IUPAC Name(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/Nc1cc(Cl)ccn1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClN5O3/c16-11-4-5-18-14(6-11)19-9-10(8-17)15(22)20-12-2-1-3-13(7-12)21(23)24/h1-7,9H,(H,18,19)(H,20,22)/b10-9-
InChIKeyVXZLXPABTLTFBO-KTKRTIGZSA-N
XLogP3.10
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 53.10
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)-3-(3-chloroanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853355
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852844
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853569
(Z)-2-cyano-N-(3-nitrophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108853248
(Z)-N-(2-chlorophenyl)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108824606
(Z)-2-cyano-3-(2-methylanilino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853250
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108815790
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108859405
(Z)-3-(2-tert-butylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853476

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 108853590) is (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is N#C/C(=C/Nc1cc(Cl)ccn1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is VXZLXPABTLTFBO-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H10ClN5O3/c16-11-4-5-18-14(6-11)19-9-10(8-17)15(22)20-12-2-1-3-13(7-12)21(23)24/h1-7,9H,(H,18,19)(H,20,22)/b10-9-.
What are the key properties of (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 343.73 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108853590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).