4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid

C12H14N2O6 — CID 60844887

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-12(2,3)20-11(17)13-8-5-4-7(10(15)16)6-9(8)14(18)19/h4-6H,1-3H3,(H,13,17)(H,15,16)
InChIKeyHGNXMXBIPSXKDL-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.64
Rot. Bonds3

About 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid

4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid (PubChem CID 60844887) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
PubChem CID60844887
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6/c1-12(2,3)20-11(17)13-8-5-4-7(10(15)16)6-9(8)14(18)19/h4-6H,1-3H3,(H,13,17)(H,15,16)
InChIKeyHGNXMXBIPSXKDL-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

tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
CID 139995177
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid
CID 104517472
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
CID 162531199
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid (CID 60844887) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid?
The InChIKey is HGNXMXBIPSXKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-12(2,3)20-11(17)13-8-5-4-7(10(15)16)6-9(8)14(18)19/h4-6H,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid?
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-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 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 60844887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).