2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid

C13H18N2O4 — CID 112648661

IUPAC2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid
SMILESCc1cc(N(CC(=O)O)C(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-9-5-10(7-11(6-9)15(18)19)14(8-12(16)17)13(2,3)4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyBPTGZYXHZPMICK-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.59
Rot. Bonds4

About 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid

2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid (PubChem CID 112648661) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid
PubChem CID112648661
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid
SMILESCc1cc(N(CC(=O)O)C(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-9-5-10(7-11(6-9)15(18)19)14(8-12(16)17)13(2,3)4/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeyBPTGZYXHZPMICK-UHFFFAOYSA-N
XLogP2.59
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.59
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-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649677
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682
tert-butyl-(3,5-dinitrophenyl)carbamic acid
CID 118482624
2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107484511
2-[2-methoxyethyl-(3-methyl-5-nitrobenzoyl)amino]acetic acid
CID 115736036
ethyl 3-(N,3-dimethyl-5-nitroanilino)propanoate
CID 112649684
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
(3-methyl-5-nitrophenyl)methanol
CID 14033015
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647

Frequently Asked Questions

What is the IUPAC name of 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid?
The IUPAC name of 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid (CID 112648661) is 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid is Cc1cc(N(CC(=O)O)C(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid?
The InChIKey is BPTGZYXHZPMICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-5-10(7-11(6-9)15(18)19)14(8-12(16)17)13(2,3)4/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid?
2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid has a molecular weight of 266.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid is sourced from PubChem (CID 112648661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).