4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate

C11H12N3O6- — CID 7103888

IUPAC4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
SMILESCC[C@@H](C)Nc1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-3-6(2)12-10-8(13(17)18)4-7(11(15)16)5-9(10)14(19)20/h4-6,12H,3H2,1-2H3,(H,15,16)/p-1/t6-/m1/s1
InChIKeyCJQGADOPJHJTTA-ZCFIWIBFSA-M
MW282.23 g/mol
LogP1.08
Rot. Bonds6

About 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate

4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate (PubChem CID 7103888) has the molecular formula C11H12N3O6- and a molecular weight of 282.23 g/mol. Its IUPAC name is 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate.

Molecular Properties

Compound Name4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
PubChem CID7103888
Molecular FormulaC11H12N3O6-
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
SMILESCC[C@@H](C)Nc1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O6/c1-3-6(2)12-10-8(13(17)18)4-7(11(15)16)5-9(10)14(19)20/h4-6,12H,3H2,1-2H3,(H,15,16)/p-1/t6-/m1/s1
InChIKeyCJQGADOPJHJTTA-ZCFIWIBFSA-M
XLogP1.08
TPSA138.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
CID 76956339
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)
CID 173367920
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
CID 172538827
2-(4-methyl-2,6-dinitroanilino)butanamide
CID 57083279
N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline
CID 154125076
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
4-(3,4-dimethylanilino)-3,5-dinitrobenzoate
CID 7183810
3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 62691881
5-acetyl-2-[[(2R)-hexan-2-yl]amino]-N,N-dimethyl-3-nitrobenzamide
CID 175520862

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate?
The IUPAC name of 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate (CID 7103888) is 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate.
What is the SMILES notation for 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate?
The canonical SMILES for 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate is CC[C@@H](C)Nc1c([N+](=O)[O-])cc(C(=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate?
The InChIKey is CJQGADOPJHJTTA-ZCFIWIBFSA-M. The full InChI is InChI=1S/C11H13N3O6/c1-3-6(2)12-10-8(13(17)18)4-7(11(15)16)5-9(10)14(19)20/h4-6,12H,3H2,1-2H3,(H,15,16)/p-1/t6-/m1/s1.
What are the key properties of 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate?
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate has a molecular weight of 282.23 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate is sourced from PubChem (CID 7103888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).