(E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide

C20H13N3O4 — CID 5451785

IUPAC(E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C20H13N3O4/c24-18(11-6-12-4-7-13(8-5-12)23(26)27)21-16-9-10-17-19-14(16)2-1-3-15(19)20(25)22-17/h1-11H,(H,21,24)(H,22,25)/b11-6+
InChIKeyLSZHGOXKCWAELO-IZZDOVSWSA-N
MW359.34 g/mol
LogP3.97
Rot. Bonds4

About (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide (PubChem CID 5451785) has the molecular formula C20H13N3O4 and a molecular weight of 359.34 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide
PubChem CID5451785
Molecular FormulaC20H13N3O4
Molecular Weight359.34 g/mol
Exact Mass359.09
IUPAC Name(E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C20H13N3O4/c24-18(11-6-12-4-7-13(8-5-12)23(26)27)21-16-9-10-17-19-14(16)2-1-3-15(19)20(25)22-17/h1-11H,(H,21,24)(H,22,25)/b11-6+
InChIKeyLSZHGOXKCWAELO-IZZDOVSWSA-N
XLogP3.97
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
(E)-3-(4-fluorophenyl)-N-(2-hydroxy-5-nitrophenyl)prop-2-enamide
CID 17342492
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550557
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6012174
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(E)-N-(2,6-diethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6061004
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 108730194
(E)-N-(2-fluoro-4-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550562

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide (CID 5451785) is (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c3c(cccc13)C(=O)N2.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide?
The InChIKey is LSZHGOXKCWAELO-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H13N3O4/c24-18(11-6-12-4-7-13(8-5-12)23(26)27)21-16-9-10-17-19-14(16)2-1-3-15(19)20(25)22-17/h1-11H,(H,21,24)(H,22,25)/b11-6+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide has a molecular weight of 359.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(2-oxo-1H-benzo[cd]indol-6-yl)prop-2-enamide is sourced from PubChem (CID 5451785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).