1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol

C10H12BrClN2O4 — CID 168640279

IUPAC1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol
SMILESCOc1ccc([N+](=O)[O-])c(NCC(O)CCl)c1Br
InChIInChI=1S/C10H12BrClN2O4/c1-18-8-3-2-7(14(16)17)10(9(8)11)13-5-6(15)4-12/h2-3,6,13,15H,4-5H2,1H3
InChIKeyHHVJBWOFXIEMNP-UHFFFAOYSA-N
MW339.57 g/mol
LogP2.38
Rot. Bonds6

About 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol

1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol (PubChem CID 168640279) has the molecular formula C10H12BrClN2O4 and a molecular weight of 339.57 g/mol. Its IUPAC name is 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol
PubChem CID168640279
Molecular FormulaC10H12BrClN2O4
Molecular Weight339.57 g/mol
Exact Mass337.97
IUPAC Name1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol
SMILESCOc1ccc([N+](=O)[O-])c(NCC(O)CCl)c1Br
InChIInChI=1S/C10H12BrClN2O4/c1-18-8-3-2-7(14(16)17)10(9(8)11)13-5-6(15)4-12/h2-3,6,13,15H,4-5H2,1H3
InChIKeyHHVJBWOFXIEMNP-UHFFFAOYSA-N
XLogP2.38
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.57
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-bromo-4-[(4-methoxyphenyl)methyl]-6-nitroanilino]-3-chloropropan-2-ol
CID 168637991
1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol
CID 114271190
1-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
CID 168636563
1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
CID 168638095
3-bromo-1-methoxy-2-methyl-4-nitrobenzene
CID 53416656
2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
CID 172609405
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
2-bromo-6-methoxy-3-nitrobenzenethiol
CID 171008206
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol?
The IUPAC name of 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol (CID 168640279) is 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol?
The canonical SMILES for 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol is COc1ccc([N+](=O)[O-])c(NCC(O)CCl)c1Br.
What is the InChIKey of 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol?
The InChIKey is HHVJBWOFXIEMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2O4/c1-18-8-3-2-7(14(16)17)10(9(8)11)13-5-6(15)4-12/h2-3,6,13,15H,4-5H2,1H3.
What are the key properties of 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol?
1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol has a molecular weight of 339.57 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methoxy-6-nitroanilino)-3-chloropropan-2-ol is sourced from PubChem (CID 168640279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).