1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol

C13H19ClN2O3 — CID 107153138

IUPAC1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-13(2,3)7-9(17)8-15-12-10(14)5-4-6-11(12)16(18)19/h4-6,9,15,17H,7-8H2,1-3H3
InChIKeyDHXNDOKDDUYJRN-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.46
Rot. Bonds5

About 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol

1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol (PubChem CID 107153138) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
PubChem CID107153138
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CC(O)CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-13(2,3)7-9(17)8-15-12-10(14)5-4-6-11(12)16(18)19/h4-6,9,15,17H,7-8H2,1-3H3
InChIKeyDHXNDOKDDUYJRN-UHFFFAOYSA-N
XLogP3.46
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.46
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

1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
1-(2,3-difluoro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153103
4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
CID 106245890
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114264812
1-N-(2-chloro-6-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 55032974
2-chloro-N-(2-methyl-2-methylsulfonylpropyl)-6-nitroaniline
CID 79561264
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-6-nitroaniline
CID 63541950
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
2-chloro-6-nitro-N-octylaniline
CID 115569026
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol (CID 107153138) is 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol is CC(C)(C)CC(O)CNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol?
The InChIKey is DHXNDOKDDUYJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-13(2,3)7-9(17)8-15-12-10(14)5-4-6-11(12)16(18)19/h4-6,9,15,17H,7-8H2,1-3H3.
What are the key properties of 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol?
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol has a molecular weight of 286.76 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 107153138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).