[2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate

C15H14N4O8 — CID 88521051

IUPAC[2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc([N+](=O)[O-])ccc1Nc1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C15H14N4O8/c20-6-5-16-11-3-1-9(18(23)24)7-13(11)17-12-4-2-10(19(25)26)8-14(12)27-15(21)22/h1-4,7-8,16-17,20H,5-6H2,(H,21,22)
InChIKeySJHGDQZGWBSNMT-UHFFFAOYSA-N
MW378.30 g/mol
LogP2.71
Rot. Bonds8

About [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate

[2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate (PubChem CID 88521051) has the molecular formula C15H14N4O8 and a molecular weight of 378.30 g/mol. Its IUPAC name is [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate
PubChem CID88521051
Molecular FormulaC15H14N4O8
Molecular Weight378.30 g/mol
Exact Mass378.08
IUPAC Name[2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc([N+](=O)[O-])ccc1Nc1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C15H14N4O8/c20-6-5-16-11-3-1-9(18(23)24)7-13(11)17-12-4-2-10(19(25)26)8-14(12)27-15(21)22/h1-4,7-8,16-17,20H,5-6H2,(H,21,22)
InChIKeySJHGDQZGWBSNMT-UHFFFAOYSA-N
XLogP2.71
TPSA177.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methoxyphenyl)acetamide
CID 9104576
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 46537081
2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol
CID 112799186
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
N-(2,5-dichlorophenyl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 9104529
2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
CID 110881543
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983332

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate (CID 88521051) is [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate is O=C(O)Oc1cc([N+](=O)[O-])ccc1Nc1cc([N+](=O)[O-])ccc1NCCO.
What is the InChIKey of [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate?
The InChIKey is SJHGDQZGWBSNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O8/c20-6-5-16-11-3-1-9(18(23)24)7-13(11)17-12-4-2-10(19(25)26)8-14(12)27-15(21)22/h1-4,7-8,16-17,20H,5-6H2,(H,21,22).
What are the key properties of [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate?
[2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate has a molecular weight of 378.30 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-hydroxyethylamino)-5-nitroanilino]-5-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 88521051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).