2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid

C12H14N2O6 — CID 18405577

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-12(2,3)20-11(17)13-9-5-4-7(14(18)19)6-8(9)10(15)16/h4-6H,1-3H3,(H,13,17)(H,15,16)
InChIKeyINMAHZVCVHAQQO-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.64
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid (PubChem CID 18405577) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
PubChem CID18405577
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H14N2O6/c1-12(2,3)20-11(17)13-9-5-4-7(14(18)19)6-8(9)10(15)16/h4-6H,1-3H3,(H,13,17)(H,15,16)
InChIKeyINMAHZVCVHAQQO-UHFFFAOYSA-N
XLogP2.64
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.64
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

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5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
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2-(2-methylpropanoylamino)-5-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid (CID 18405577) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid is CC(C)(C)OC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid?
The InChIKey is INMAHZVCVHAQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-12(2,3)20-11(17)13-9-5-4-7(14(18)19)6-8(9)10(15)16/h4-6H,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 18405577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).