(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide

C13H13N3O4 — CID 54716790

IUPAC(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide
SMILESCc1cccc(/C(O)=C(\C#N)C(=O)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-8-5-4-6-9(11(8)16(19)20)12(17)10(7-14)13(18)15(2)3/h4-6,17H,1-3H3/b12-10-
InChIKeyLRKLUIZIAJBHKF-BENRWUELSA-N
MW275.26 g/mol
LogP1.78
Rot. Bonds3

About (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide

(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide (PubChem CID 54716790) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide
PubChem CID54716790
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide
SMILESCc1cccc(/C(O)=C(\C#N)C(=O)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-8-5-4-6-9(11(8)16(19)20)12(17)10(7-14)13(18)15(2)3/h4-6,17H,1-3H3/b12-10-
InChIKeyLRKLUIZIAJBHKF-BENRWUELSA-N
XLogP1.78
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-3-hydroxy-N,N-dimethyl-3-(2-nitrophenyl)prop-2-enamide
CID 54716787
(Z)-3-(4-bromo-2-nitrophenyl)-2-cyano-3-hydroxy-N,N-dimethylprop-2-enamide
CID 54716786
silver 3-methyl-2-nitrobenzoate
CID 162078770
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569242
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide (CID 54716790) is (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide is Cc1cccc(/C(O)=C(\C#N)C(=O)N(C)C)c1[N+](=O)[O-].
What is the InChIKey of (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide?
The InChIKey is LRKLUIZIAJBHKF-BENRWUELSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8-5-4-6-9(11(8)16(19)20)12(17)10(7-14)13(18)15(2)3/h4-6,17H,1-3H3/b12-10-.
What are the key properties of (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide has a molecular weight of 275.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-hydroxy-N,N-dimethyl-3-(3-methyl-2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 54716790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).