3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one

C22H16N2O4 — CID 137366898

IUPAC3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one
SMILESC=CCNc1ccc2cc3cc(-c4ccc([N+](=O)[O-])cc4)c(=O)oc3cc2c1
InChIInChI=1S/C22H16N2O4/c1-2-9-23-18-6-3-15-10-17-12-20(14-4-7-19(8-5-14)24(26)27)22(25)28-21(17)13-16(15)11-18/h2-8,10-13,23H,1,9H2
InChIKeyZEUIXTGJZUJHDL-UHFFFAOYSA-N
MW372.38 g/mol
LogP5.12
Rot. Bonds5

About 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one

3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one (PubChem CID 137366898) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one
PubChem CID137366898
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one
SMILESC=CCNc1ccc2cc3cc(-c4ccc([N+](=O)[O-])cc4)c(=O)oc3cc2c1
InChIInChI=1S/C22H16N2O4/c1-2-9-23-18-6-3-15-10-17-12-20(14-4-7-19(8-5-14)24(26)27)22(25)28-21(17)13-16(15)11-18/h2-8,10-13,23H,1,9H2
InChIKeyZEUIXTGJZUJHDL-UHFFFAOYSA-N
XLogP5.12
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(7-nitro-2-oxochromen-3-yl)benzoic acid
CID 170776286
7,8-dihydroxy-3-(4-nitrophenyl)chromen-2-one
CID 15388824
7-[ethyl(1-hydroxyethyl)amino]-3-(4-nitrophenyl)chromen-2-one
CID 19090615
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate
CID 100934969
N-ethyl-N-[3-(4-nitrophenyl)-2-oxochromen-7-yl]benzenesulfonamide
CID 19090608
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186840
2-methyl-6-(4-nitrophenyl)-5-phenyl-1-benzofuran
CID 174494373
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
8-amino-3-pyridin-4-ylbenzo[g]chromen-2-one
CID 137366832
5-(4-nitrophenyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 86178126
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one?
The IUPAC name of 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one (CID 137366898) is 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one.
What is the SMILES notation for 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one?
The canonical SMILES for 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one is C=CCNc1ccc2cc3cc(-c4ccc([N+](=O)[O-])cc4)c(=O)oc3cc2c1.
What is the InChIKey of 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one?
The InChIKey is ZEUIXTGJZUJHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c1-2-9-23-18-6-3-15-10-17-12-20(14-4-7-19(8-5-14)24(26)27)22(25)28-21(17)13-16(15)11-18/h2-8,10-13,23H,1,9H2.
What are the key properties of 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one?
3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one has a molecular weight of 372.38 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-8-(prop-2-enylamino)benzo[g]chromen-2-one is sourced from PubChem (CID 137366898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).