4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid

C11H13N3O6 — CID 7103891

IUPAC4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
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)/t6-/m0/s1
InChIKeyCJQGADOPJHJTTA-LURJTMIESA-N
MW283.24 g/mol
LogP2.41
Rot. Bonds6

About 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid

4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid (PubChem CID 7103891) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
PubChem CID7103891
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
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)/t6-/m0/s1
InChIKeyCJQGADOPJHJTTA-LURJTMIESA-N
XLogP2.41
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
N-[(2S)-butan-2-yl]-4-tert-butyl-2,6-dinitroaniline
CID 76956339
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
bis(N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline);bis(S-ethyl N,N-bis(2-methylpropyl)carbamothioate)
CID 173367920
4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid
CID 2834845
4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 10597335
3-[ethyl(2-methylbutyl)amino]-4-methyl-5-nitrobenzoic acid
CID 79479954
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride
CID 175349898
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-5-nitrobenzoic acid
CID 106345786

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid?
The IUPAC name of 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid (CID 7103891) is 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid is CC[C@H](C)Nc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid?
The InChIKey is CJQGADOPJHJTTA-LURJTMIESA-N. 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)/t6-/m0/s1.
What are the key properties of 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid?
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid has a molecular weight of 283.24 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 7103891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).