[4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate

C15H11N3O7S — CID 122463876

IUPAC[4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate
SMILESNc1ccc2c(=O)c(-c3ccc(OS(N)(=O)=O)c([N+](=O)[O-])c3)coc2c1
InChIInChI=1S/C15H11N3O7S/c16-9-2-3-10-14(6-9)24-7-11(15(10)19)8-1-4-13(25-26(17,22)23)12(5-8)18(20)21/h1-7H,16H2,(H2,17,22,23)
InChIKeyPNEDHFHDTDFTRI-UHFFFAOYSA-N
MW377.33 g/mol
LogP1.53
Rot. Bonds4

About [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate

[4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate (PubChem CID 122463876) has the molecular formula C15H11N3O7S and a molecular weight of 377.33 g/mol. Its IUPAC name is [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate.

Molecular Properties

Compound Name[4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate
PubChem CID122463876
Molecular FormulaC15H11N3O7S
Molecular Weight377.33 g/mol
Exact Mass377.03
IUPAC Name[4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate
SMILESNc1ccc2c(=O)c(-c3ccc(OS(N)(=O)=O)c([N+](=O)[O-])c3)coc2c1
InChIInChI=1S/C15H11N3O7S/c16-9-2-3-10-14(6-9)24-7-11(15(10)19)8-1-4-13(25-26(17,22)23)12(5-8)18(20)21/h1-7H,16H2,(H2,17,22,23)
InChIKeyPNEDHFHDTDFTRI-UHFFFAOYSA-N
XLogP1.53
TPSA168.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one
CID 141110186
[2-amino-4-[7-(hydroxymethyl)-4-oxochromen-3-yl]phenyl] hydrogen sulfate
CID 122463877
(4-oxo-3-phenylchromen-7-yl) 4-methyl-3-nitrobenzenesulfonate
CID 55509201
7-[(3-nitro-2-pyridinyl)oxy]-3-phenylchromen-4-one
CID 134045192
7-methyl-3-(2-nitrophenyl)chromen-4-one
CID 11289009
7-hydroxy-3-(3-nitrophenyl)chromen-4-one
CID 149499199
(4-amino-2-nitrophenyl) hypochlorite
CID 172687565
3-(3,4-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CID 631176
Daidzein 7-Sulfate Potassium Salt
CID 169436996
3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one
CID 21270169
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
7-[(2-methoxyphenyl)methoxy]-3-(4-nitrophenyl)chromen-4-one
CID 2196952

Frequently Asked Questions

What is the IUPAC name of [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate?
The IUPAC name of [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate (CID 122463876) is [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate.
What is the SMILES notation for [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate?
The canonical SMILES for [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate is Nc1ccc2c(=O)c(-c3ccc(OS(N)(=O)=O)c([N+](=O)[O-])c3)coc2c1.
What is the InChIKey of [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate?
The InChIKey is PNEDHFHDTDFTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O7S/c16-9-2-3-10-14(6-9)24-7-11(15(10)19)8-1-4-13(25-26(17,22)23)12(5-8)18(20)21/h1-7H,16H2,(H2,17,22,23).
What are the key properties of [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate?
[4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate has a molecular weight of 377.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-amino-4-oxochromen-3-yl)-2-nitrophenyl] sulfamate is sourced from PubChem (CID 122463876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).