methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate

C11H8ClN3O4 — CID 19628978

IUPACmethyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClN3O4/c1-19-11(16)7(5-13)6-14-8-2-3-9(12)10(4-8)15(17)18/h2-4,6,14H,1H3/b7-6-
InChIKeyLYUBOQGHOBGMLJ-SREVYHEPSA-N
MW281.66 g/mol
LogP2.24
Rot. Bonds4

About methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate

methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate (PubChem CID 19628978) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.66 g/mol. Its IUPAC name is methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
PubChem CID19628978
Molecular FormulaC11H8ClN3O4
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Namemethyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8ClN3O4/c1-19-11(16)7(5-13)6-14-8-2-3-9(12)10(4-8)15(17)18/h2-4,6,14H,1H3/b7-6-
InChIKeyLYUBOQGHOBGMLJ-SREVYHEPSA-N
XLogP2.24
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.24
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'}

Analyze methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832902
2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844018
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate
CID 5208256
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate (CID 19628978) is methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C\Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate?
The InChIKey is LYUBOQGHOBGMLJ-SREVYHEPSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c1-19-11(16)7(5-13)6-14-8-2-3-9(12)10(4-8)15(17)18/h2-4,6,14H,1H3/b7-6-.
What are the key properties of methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate?
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate has a molecular weight of 281.66 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 19628978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).