2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid

C10H10N2O4 — CID 57426192

IUPAC2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid
SMILESO=C(O)CC1CNc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C10H10N2O4/c13-9(14)4-6-5-11-7-2-1-3-8(10(6)7)12(15)16/h1-3,6,11H,4-5H2,(H,13,14)
InChIKeyMXUXNQSCYHYSKO-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.58
Rot. Bonds3

About 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid

2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid (PubChem CID 57426192) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid
PubChem CID57426192
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid
SMILESO=C(O)CC1CNc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C10H10N2O4/c13-9(14)4-6-5-11-7-2-1-3-8(10(6)7)12(15)16/h1-3,6,11H,4-5H2,(H,13,14)
InChIKeyMXUXNQSCYHYSKO-UHFFFAOYSA-N
XLogP1.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4-nitro-2,3-dihydro-1H-indol-3-yl) butanoate
CID 150563231
(4-nitro-2,3-dihydro-1H-indol-3-yl) 2-ethylbutanoate
CID 174531370
2-[3-(carboxymethyl)-4-nitro-2-oxo-1H-indol-3-yl]acetic acid
CID 69324561
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608394
2-(8-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 81433230
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
[(1S)-7-nitro-2,3-dihydro-1H-isoindol-1-yl]methanol
CID 131098139
8-nitro-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 46907963
3-methyl-4-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-quinoxaline
CID 115318541
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid (CID 57426192) is 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid is O=C(O)CC1CNc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid?
The InChIKey is MXUXNQSCYHYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-9(14)4-6-5-11-7-2-1-3-8(10(6)7)12(15)16/h1-3,6,11H,4-5H2,(H,13,14).
What are the key properties of 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid?
2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid has a molecular weight of 222.20 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 57426192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).