(2-methylpropylamino) 3-nitrobenzoate

C11H14N2O4 — CID 91037991

IUPAC(2-methylpropylamino) 3-nitrobenzoate
SMILESCC(C)CNOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-8(2)7-12-17-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8,12H,7H2,1-2H3
InChIKeyMELFPYBXMTWPFC-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.91
Rot. Bonds5

About (2-methylpropylamino) 3-nitrobenzoate

(2-methylpropylamino) 3-nitrobenzoate (PubChem CID 91037991) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2-methylpropylamino) 3-nitrobenzoate.

Molecular Properties

Compound Name(2-methylpropylamino) 3-nitrobenzoate
PubChem CID91037991
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2-methylpropylamino) 3-nitrobenzoate
SMILESCC(C)CNOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c1-8(2)7-12-17-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8,12H,7H2,1-2H3
InChIKeyMELFPYBXMTWPFC-UHFFFAOYSA-N
XLogP1.91
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
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

3-methylbutyl 3-nitrobenzoate
CID 14027693
ethane;methyl 3-nitrobenzoate
CID 166455377
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
1,3-dinitrobenzene;methyl benzoate
CID 174443884
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
(cyclohexylamino) 3-nitrobenzoate
CID 87667108
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
2-methylpropyl-[2-(3-nitrobenzoyl)oxyethyl]azanium chloride
CID 44722546
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
propan-2-yl 3-[(3-nitrobenzoyl)amino]benzoate
CID 23849037

Frequently Asked Questions

What is the IUPAC name of (2-methylpropylamino) 3-nitrobenzoate?
The IUPAC name of (2-methylpropylamino) 3-nitrobenzoate (CID 91037991) is (2-methylpropylamino) 3-nitrobenzoate.
What is the SMILES notation for (2-methylpropylamino) 3-nitrobenzoate?
The canonical SMILES for (2-methylpropylamino) 3-nitrobenzoate is CC(C)CNOC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-methylpropylamino) 3-nitrobenzoate?
The InChIKey is MELFPYBXMTWPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8(2)7-12-17-11(14)9-4-3-5-10(6-9)13(15)16/h3-6,8,12H,7H2,1-2H3.
What are the key properties of (2-methylpropylamino) 3-nitrobenzoate?
(2-methylpropylamino) 3-nitrobenzoate has a molecular weight of 238.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropylamino) 3-nitrobenzoate is sourced from PubChem (CID 91037991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).