2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid

C9H8N4O8 — CID 87131182

IUPAC2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1[N+](=O)[O-])N([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H8N4O8/c14-9(15)8(10(12(18)19)13(20)21)5-6-3-1-2-4-7(6)11(16)17/h1-4,8H,5H2,(H,14,15)
InChIKeyIDWQBFHQCPSOFW-UHFFFAOYSA-N
MW300.18 g/mol
LogP0.28
Rot. Bonds7

About 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid

2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid (PubChem CID 87131182) has the molecular formula C9H8N4O8 and a molecular weight of 300.18 g/mol. Its IUPAC name is 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid
PubChem CID87131182
Molecular FormulaC9H8N4O8
Molecular Weight300.18 g/mol
Exact Mass300.03
IUPAC Name2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1[N+](=O)[O-])N([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H8N4O8/c14-9(15)8(10(12(18)19)13(20)21)5-6-3-1-2-4-7(6)11(16)17/h1-4,8H,5H2,(H,14,15)
InChIKeyIDWQBFHQCPSOFW-UHFFFAOYSA-N
XLogP0.28
TPSA169.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
CID 6992717
2-amino-3-(2-nitrophenyl)propanamide
CID 64990482
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
(2-nitrophenyl)methanol
CID 11923
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
4-(2-nitrophenyl)-2-nitrosobutanoic acid
CID 57027071
N-methyl-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
CID 12915154
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
(2-nitrophenyl)methylcarbamic acid
CID 18621803

Frequently Asked Questions

What is the IUPAC name of 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid?
The IUPAC name of 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid (CID 87131182) is 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccccc1[N+](=O)[O-])N([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid?
The InChIKey is IDWQBFHQCPSOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O8/c14-9(15)8(10(12(18)19)13(20)21)5-6-3-1-2-4-7(6)11(16)17/h1-4,8H,5H2,(H,14,15).
What are the key properties of 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid?
2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid has a molecular weight of 300.18 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dinitroamino)-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 87131182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).