2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid

C13H14BrClN2O6 — CID 139533317

IUPAC2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1c(Cl)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrClN2O6/c1-13(2,3)23-12(20)16(6-10(18)19)11-8(15)4-7(14)5-9(11)17(21)22/h4-5H,6H2,1-3H3,(H,18,19)
InChIKeyKECLHJXPWMWXKR-UHFFFAOYSA-N
MW409.62 g/mol
LogP3.84
Rot. Bonds4

About 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid

2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid (PubChem CID 139533317) has the molecular formula C13H14BrClN2O6 and a molecular weight of 409.62 g/mol. Its IUPAC name is 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
PubChem CID139533317
Molecular FormulaC13H14BrClN2O6
Molecular Weight409.62 g/mol
Exact Mass407.97
IUPAC Name2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1c(Cl)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrClN2O6/c1-13(2,3)23-12(20)16(6-10(18)19)11-8(15)4-7(14)5-9(11)17(21)22/h4-5H,6H2,1-3H3,(H,18,19)
InChIKeyKECLHJXPWMWXKR-UHFFFAOYSA-N
XLogP3.84
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.62
LogP ≤ 53.84
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

2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 67836353
2-[2,4,5-trichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetic acid
CID 70863837
2-[4,5-dichloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)anilino]acetic acid
CID 70863760
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
tert-butyl N-(2,4-dimethyl-6-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 145443952
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
(2R)-2-(4-bromo-2-chloro-6-nitrophenoxy)propanoic acid
CID 122601562
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
tert-butyl N-[2-(3-bromo-N-(2-chloroacetyl)-4-nitroanilino)ethyl]-N-methylcarbamate
CID 155639443
5-bromo-1-chloro-2-ethoxy-3-nitrobenzene
CID 70699765
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid?
The IUPAC name of 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid (CID 139533317) is 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid?
The canonical SMILES for 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1c(Cl)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid?
The InChIKey is KECLHJXPWMWXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O6/c1-13(2,3)23-12(20)16(6-10(18)19)11-8(15)4-7(14)5-9(11)17(21)22/h4-5H,6H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid?
2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid has a molecular weight of 409.62 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid is sourced from PubChem (CID 139533317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).