1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol

C12H17BrN2O3 — CID 133388869

IUPAC1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
SMILESCCC(C)C(O)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-8(2)12(16)7-14-10-6-9(13)4-5-11(10)15(17)18/h4-6,8,12,14,16H,3,7H2,1-2H3
InChIKeyAMRMQSXLSHJQMB-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.18
Rot. Bonds6

About 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol

1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol (PubChem CID 133388869) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
PubChem CID133388869
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
SMILESCCC(C)C(O)CNc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-3-8(2)12(16)7-14-10-6-9(13)4-5-11(10)15(17)18/h4-6,8,12,14,16H,3,7H2,1-2H3
InChIKeyAMRMQSXLSHJQMB-UHFFFAOYSA-N
XLogP3.18
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.18
H-Bond Donors ≤ 52
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

5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
(4R)-5-(5-bromo-2-nitroanilino)-4-methylpentanal
CID 163211562
3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
CID 107302325
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
5-bromo-2-nitro-N-pent-3-ynylaniline
CID 116644467

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol?
The IUPAC name of 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol (CID 133388869) is 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol?
The canonical SMILES for 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol is CCC(C)C(O)CNc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol?
The InChIKey is AMRMQSXLSHJQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-8(2)12(16)7-14-10-6-9(13)4-5-11(10)15(17)18/h4-6,8,12,14,16H,3,7H2,1-2H3.
What are the key properties of 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol?
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol has a molecular weight of 317.18 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol is sourced from PubChem (CID 133388869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).