[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate

C18H12ClN3O5 — CID 3134652

IUPAC[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12ClN3O5/c1-11(23)27-15-5-2-12(3-6-15)8-13(10-20)18(24)21-16-7-4-14(19)9-17(16)22(25)26/h2-9H,1H3,(H,21,24)
InChIKeyJKIQLFIBMOUPKC-UHFFFAOYSA-N
MW385.76 g/mol
LogP3.72
Rot. Bonds5

About [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate

[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 3134652) has the molecular formula C18H12ClN3O5 and a molecular weight of 385.76 g/mol. Its IUPAC name is [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID3134652
Molecular FormulaC18H12ClN3O5
Molecular Weight385.76 g/mol
Exact Mass385.05
IUPAC Name[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H12ClN3O5/c1-11(23)27-15-5-2-12(3-6-15)8-13(10-20)18(24)21-16-7-4-14(19)9-17(16)22(25)26/h2-9H,1H3,(H,21,24)
InChIKeyJKIQLFIBMOUPKC-UHFFFAOYSA-N
XLogP3.72
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 53.72
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134653
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3134605
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
CID 4517295
(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
CID 19169774
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6269944
[2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 3909741
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 20834810

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate (CID 3134652) is [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is JKIQLFIBMOUPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O5/c1-11(23)27-15-5-2-12(3-6-15)8-13(10-20)18(24)21-16-7-4-14(19)9-17(16)22(25)26/h2-9H,1H3,(H,21,24).
What are the key properties of [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate?
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 385.76 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 3134652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).