(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one

C15H11N3O5 — CID 164677849

IUPAC(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5/c19-15(11-1-5-13(6-2-11)17(20)21)9-10-16-12-3-7-14(8-4-12)18(22)23/h1-10,16H/b10-9-
InChIKeyCJWBOHRIZNUCBI-KTKRTIGZSA-N
MW313.27 g/mol
LogP3.31
Rot. Bonds6

About (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one

(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 164677849) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
PubChem CID164677849
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O5/c19-15(11-1-5-13(6-2-11)17(20)21)9-10-16-12-3-7-14(8-4-12)18(22)23/h1-10,16H/b10-9-
InChIKeyCJWBOHRIZNUCBI-KTKRTIGZSA-N
XLogP3.31
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
3-(4-nitroanilino)prop-2-enal
CID 71415943
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
3-(4-chloro-3-nitroanilino)-1-phenylprop-2-en-1-one
CID 879389
(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one
CID 2246969
1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2851012
(Z)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527
(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
CID 126187883

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one (CID 164677849) is (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is CJWBOHRIZNUCBI-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-15(11-1-5-13(6-2-11)17(20)21)9-10-16-12-3-7-14(8-4-12)18(22)23/h1-10,16H/b10-9-.
What are the key properties of (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one?
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 313.27 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 164677849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).