ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate

C19H15ClN4O5 — CID 108826959

IUPACethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O5/c1-2-29-19(26)14-5-3-4-6-16(14)23-18(25)12(10-21)11-22-13-7-8-15(20)17(9-13)24(27)28/h3-9,11,22H,2H2,1H3,(H,23,25)/b12-11-
InChIKeyFSRHRRBMIYZUCP-QXMHVHEDSA-N
MW414.81 g/mol
LogP3.88
Rot. Bonds7

About ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate

ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108826959) has the molecular formula C19H15ClN4O5 and a molecular weight of 414.81 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108826959
Molecular FormulaC19H15ClN4O5
Molecular Weight414.81 g/mol
Exact Mass414.07
IUPAC Nameethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15ClN4O5/c1-2-29-19(26)14-5-3-4-6-16(14)23-18(25)12(10-21)11-22-13-7-8-15(20)17(9-13)24(27)28/h3-9,11,22H,2H2,1H3,(H,23,25)/b12-11-
InChIKeyFSRHRRBMIYZUCP-QXMHVHEDSA-N
XLogP3.88
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.88
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

butyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855944
ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826979
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826977
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108821672
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108858858
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate (CID 108826959) is ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is FSRHRRBMIYZUCP-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H15ClN4O5/c1-2-29-19(26)14-5-3-4-6-16(14)23-18(25)12(10-21)11-22-13-7-8-15(20)17(9-13)24(27)28/h3-9,11,22H,2H2,1H3,(H,23,25)/b12-11-.
What are the key properties of ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate?
ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 414.81 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108826959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).