2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid

C12H10N2O7 — CID 69324561

IUPAC2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)C(=O)Nc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H10N2O7/c15-8(16)4-12(5-9(17)18)10-6(13-11(12)19)2-1-3-7(10)14(20)21/h1-3H,4-5H2,(H,13,19)(H,15,16)(H,17,18)
InChIKeyOUIPYKZLDIENGW-UHFFFAOYSA-N
MW294.22 g/mol
LogP0.73
Rot. Bonds5

About 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid

2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid (PubChem CID 69324561) has the molecular formula C12H10N2O7 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid
PubChem CID69324561
Molecular FormulaC12H10N2O7
Molecular Weight294.22 g/mol
Exact Mass294.05
IUPAC Name2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)C(=O)Nc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H10N2O7/c15-8(16)4-12(5-9(17)18)10-6(13-11(12)19)2-1-3-7(10)14(20)21/h1-3H,4-5H2,(H,13,19)(H,15,16)(H,17,18)
InChIKeyOUIPYKZLDIENGW-UHFFFAOYSA-N
XLogP0.73
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 57426192
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
2-(3-nitro-1H-indol-7-yl)acetic acid
CID 83889215
(Z)-2-amino-4-(2-nitrophenyl)but-2-enoic acid
CID 138688125
carboxy-[(2-chloro-3-nitrophenyl)methyl]carbamic acid
CID 18622058
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-chloro-6-nitrobenzoic acid
CID 170923318
2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
CID 71231546
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
(2Z)-2-hydroxyimino-3-(2-nitrophenyl)propanoic acid
CID 6400570
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid (CID 69324561) is 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid is O=C(O)CC1(CC(=O)O)C(=O)Nc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid?
The InChIKey is OUIPYKZLDIENGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O7/c15-8(16)4-12(5-9(17)18)10-6(13-11(12)19)2-1-3-7(10)14(20)21/h1-3H,4-5H2,(H,13,19)(H,15,16)(H,17,18).
What are the key properties of 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid?
2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid has a molecular weight of 294.22 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 69324561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).