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

C18H17N3O5 — CID 18530200

IUPAC[(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate
SMILESC/C(=C/C(=O)ONC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1
InChIInChI=1S/C18H17N3O5/c1-13(19-12-14-5-3-2-4-6-14)11-17(22)26-20-18(23)15-7-9-16(10-8-15)21(24)25/h2-11,19H,12H2,1H3,(H,20,23)/b13-11-
InChIKeyLTIRLTBOKPBPJS-QBFSEMIESA-N
MW355.35 g/mol
LogP2.48
Rot. Bonds6

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

[(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate (PubChem CID 18530200) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is [(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate.

Molecular Properties

Compound Name[(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate
PubChem CID18530200
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name[(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate
SMILESC/C(=C/C(=O)ONC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1
InChIInChI=1S/C18H17N3O5/c1-13(19-12-14-5-3-2-4-6-14)11-17(22)26-20-18(23)15-7-9-16(10-8-15)21(24)25/h2-11,19H,12H2,1H3,(H,20,23)/b13-11-
InChIKeyLTIRLTBOKPBPJS-QBFSEMIESA-N
XLogP2.48
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of [(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate?
The IUPAC name of [(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate (CID 18530200) is [(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate.
What is the SMILES notation for [(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate?
The canonical SMILES for [(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate is C/C(=C/C(=O)ONC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccccc1.
What is the InChIKey of [(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate?
The InChIKey is LTIRLTBOKPBPJS-QBFSEMIESA-N. The full InChI is InChI=1S/C18H17N3O5/c1-13(19-12-14-5-3-2-4-6-14)11-17(22)26-20-18(23)15-7-9-16(10-8-15)21(24)25/h2-11,19H,12H2,1H3,(H,20,23)/b13-11-.
What are the key properties of [(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate?
[(4-nitrobenzoyl)amino] (Z)-3-(benzylamino)but-2-enoate has a molecular weight of 355.35 g/mol, XLogP of 2.48, 6 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-(benzylamino)but-2-enoate is sourced from PubChem (CID 18530200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).