2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid

C12H14N2O4 — CID 115551024

IUPAC2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
SMILESCc1cccc([N+](=O)[O-])c1N(CC(=O)O)C1CC1
InChIInChI=1S/C12H14N2O4/c1-8-3-2-4-10(14(17)18)12(8)13(7-11(15)16)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,15,16)
InChIKeyOPPPLGQPBVLWPZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.96
Rot. Bonds5

About 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid

2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid (PubChem CID 115551024) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
PubChem CID115551024
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
SMILESCc1cccc([N+](=O)[O-])c1N(CC(=O)O)C1CC1
InChIInChI=1S/C12H14N2O4/c1-8-3-2-4-10(14(17)18)12(8)13(7-11(15)16)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,15,16)
InChIKeyOPPPLGQPBVLWPZ-UHFFFAOYSA-N
XLogP1.96
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
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

2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
N-cyclopropyl-2-methyl-6-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641053
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
N-ethyl-N-(2-methyl-6-nitrophenyl)pyrrolidin-3-amine
CID 115553862
2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
CID 55067678
2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline
CID 115553906
2-[cyclopropyl-(3,5-dimethyl-4-pyridinyl)amino]acetic acid
CID 83837701
N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline
CID 133439171
2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
CID 102863152
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247

Frequently Asked Questions

What is the IUPAC name of 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid?
The IUPAC name of 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid (CID 115551024) is 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid is Cc1cccc([N+](=O)[O-])c1N(CC(=O)O)C1CC1.
What is the InChIKey of 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid?
The InChIKey is OPPPLGQPBVLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-3-2-4-10(14(17)18)12(8)13(7-11(15)16)9-5-6-9/h2-4,9H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid?
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid has a molecular weight of 250.25 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid is sourced from PubChem (CID 115551024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).