N-benzo[cd]indol-2-yl-4-nitrobenzamide

C18H11N3O3 — CID 3878556

IUPACN-benzo[cd]indol-2-yl-4-nitrobenzamide
SMILESO=C(NC1=Nc2cccc3cccc1c23)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O3/c22-18(12-7-9-13(10-8-12)21(23)24)20-17-14-5-1-3-11-4-2-6-15(19-17)16(11)14/h1-10H,(H,19,20,22)
InChIKeyPGQWCAFIIOBKKU-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.57
Rot. Bonds2

About N-benzo[cd]indol-2-yl-4-nitrobenzamide

N-benzo[cd]indol-2-yl-4-nitrobenzamide (PubChem CID 3878556) has the molecular formula C18H11N3O3 and a molecular weight of 317.30 g/mol. Its IUPAC name is N-benzo[cd]indol-2-yl-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzo[cd]indol-2-yl-4-nitrobenzamide
PubChem CID3878556
Molecular FormulaC18H11N3O3
Molecular Weight317.30 g/mol
Exact Mass317.08
IUPAC NameN-benzo[cd]indol-2-yl-4-nitrobenzamide
SMILESO=C(NC1=Nc2cccc3cccc1c23)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H11N3O3/c22-18(12-7-9-13(10-8-12)21(23)24)20-17-14-5-1-3-11-4-2-6-15(19-17)16(11)14/h1-10H,(H,19,20,22)
InChIKeyPGQWCAFIIOBKKU-UHFFFAOYSA-N
XLogP3.57
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
N-benzo[cd]indol-2-ylhydroxylamine
CID 840643
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
4-nitro-N-[6-(pyridin-4-ylamino)-2-pyridinyl]benzamide
CID 157043653
4-nitro-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 59458005
N-[3-(1-cyano-2-oxo-2-piperidin-1-ylethylidene)isoindol-1-yl]-4-nitrobenzamide
CID 4891928
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 24705666
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
4-benzamido-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3289474

Frequently Asked Questions

What is the IUPAC name of N-benzo[cd]indol-2-yl-4-nitrobenzamide?
The IUPAC name of N-benzo[cd]indol-2-yl-4-nitrobenzamide (CID 3878556) is N-benzo[cd]indol-2-yl-4-nitrobenzamide.
What is the SMILES notation for N-benzo[cd]indol-2-yl-4-nitrobenzamide?
The canonical SMILES for N-benzo[cd]indol-2-yl-4-nitrobenzamide is O=C(NC1=Nc2cccc3cccc1c23)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzo[cd]indol-2-yl-4-nitrobenzamide?
The InChIKey is PGQWCAFIIOBKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O3/c22-18(12-7-9-13(10-8-12)21(23)24)20-17-14-5-1-3-11-4-2-6-15(19-17)16(11)14/h1-10H,(H,19,20,22).
What are the key properties of N-benzo[cd]indol-2-yl-4-nitrobenzamide?
N-benzo[cd]indol-2-yl-4-nitrobenzamide has a molecular weight of 317.30 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[cd]indol-2-yl-4-nitrobenzamide is sourced from PubChem (CID 3878556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).