2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid

C12H14N2O6 — CID 63110695

IUPAC2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid
SMILESCC(C)COC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-7(2)6-20-12(17)13-10-4-3-8(14(18)19)5-9(10)11(15)16/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyPCAXUUOFPCAOHI-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.50
Rot. Bonds5

About 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid

2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid (PubChem CID 63110695) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid
PubChem CID63110695
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid
SMILESCC(C)COC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-7(2)6-20-12(17)13-10-4-3-8(14(18)19)5-9(10)11(15)16/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyPCAXUUOFPCAOHI-UHFFFAOYSA-N
XLogP2.50
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
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-methylpropyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 18877565
2-methylpropyl N-(2-hydroxy-5-nitrophenyl)carbamate
CID 56689131
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
5-nitro-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937682
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid (CID 63110695) is 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid is CC(C)COC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid?
The InChIKey is PCAXUUOFPCAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(2)6-20-12(17)13-10-4-3-8(14(18)19)5-9(10)11(15)16/h3-5,7H,6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid?
2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxycarbonylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 63110695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).