[(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate

C17H15N3O5 — CID 18530201

IUPAC[(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate
SMILESC/C(=C/C(=O)ONC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C17H15N3O5/c1-12(18-14-5-3-2-4-6-14)11-16(21)25-19-17(22)13-7-9-15(10-8-13)20(23)24/h2-11,18H,1H3,(H,19,22)/b12-11-
InChIKeyNWJCPBVQCFBUIG-QXMHVHEDSA-N
MW341.32 g/mol
LogP2.80
Rot. Bonds5

About [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate

[(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate (PubChem CID 18530201) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate.

Molecular Properties

Compound Name[(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate
PubChem CID18530201
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name[(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate
SMILESC/C(=C/C(=O)ONC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C17H15N3O5/c1-12(18-14-5-3-2-4-6-14)11-16(21)25-19-17(22)13-7-9-15(10-8-13)20(23)24/h2-11,18H,1H3,(H,19,22)/b12-11-
InChIKeyNWJCPBVQCFBUIG-QXMHVHEDSA-N
XLogP2.80
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

[(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate
CID 18530200
[(4-methylbenzoyl)amino] (Z)-3-(4-methylanilino)but-2-enoate
CID 18530198
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
(Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one
CID 91872179
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
N'-[(E)-1-(4-nitrophenyl)-3-oxobut-1-enyl]benzohydrazide
CID 56697368
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
3-hydroxy-3-(4-nitrophenyl)-2-nitroso-N-phenylprop-2-enamide
CID 135510390
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
4-benzamido-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3289474
N-[(Z)-[(3Z)-4-anilino-3-hydroxyimino-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 136861513
3-anilino-1-(2-nitrophenyl)but-2-en-1-one
CID 75609464

Frequently Asked Questions

What is the IUPAC name of [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate?
The IUPAC name of [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate (CID 18530201) is [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate.
What is the SMILES notation for [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate?
The canonical SMILES for [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate is C/C(=C/C(=O)ONC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1.
What is the InChIKey of [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate?
The InChIKey is NWJCPBVQCFBUIG-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-12(18-14-5-3-2-4-6-14)11-16(21)25-19-17(22)13-7-9-15(10-8-13)20(23)24/h2-11,18H,1H3,(H,19,22)/b12-11-.
What are the key properties of [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate?
[(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate has a molecular weight of 341.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-nitrobenzoyl)amino] (Z)-3-anilinobut-2-enoate is sourced from PubChem (CID 18530201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).