2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid

C13H15ClN2O5 — CID 60828418

IUPAC2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O5/c1-3-8(2)15(7-12(17)18)13(19)10-6-9(16(20)21)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyDIPPKKFOPLAKQE-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.57
Rot. Bonds6

About 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid

2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid (PubChem CID 60828418) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
PubChem CID60828418
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O5/c1-3-8(2)15(7-12(17)18)13(19)10-6-9(16(20)21)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3,(H,17,18)
InChIKeyDIPPKKFOPLAKQE-UHFFFAOYSA-N
XLogP2.57
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
CID 106500217
2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 60832066
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 60829903
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761
2-[(2-methoxy-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 104783267
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
CID 60829723

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid (CID 60828418) is 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid?
The InChIKey is DIPPKKFOPLAKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-3-8(2)15(7-12(17)18)13(19)10-6-9(16(20)21)4-5-11(10)14/h4-6,8H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid?
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid has a molecular weight of 314.73 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 60828418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).