4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol

C11H15ClN2O4 — CID 106245890

IUPAC4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4/c1-18-7-8(15)5-6-13-11-9(12)3-2-4-10(11)14(16)17/h2-4,8,13,15H,5-7H2,1H3
InChIKeyHPMWBFNQGQEGMG-UHFFFAOYSA-N
MW274.70 g/mol
LogP2.06
Rot. Bonds7

About 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol

4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol (PubChem CID 106245890) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
PubChem CID106245890
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol
SMILESCOCC(O)CCNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O4/c1-18-7-8(15)5-6-13-11-9(12)3-2-4-10(11)14(16)17/h2-4,8,13,15H,5-7H2,1H3
InChIKeyHPMWBFNQGQEGMG-UHFFFAOYSA-N
XLogP2.06
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 52.06
H-Bond Donors ≤ 52
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-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
1-(2-chloro-6-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107153138
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol
CID 103906001
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
2-chloro-6-nitro-N-octylaniline
CID 115569026
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol
CID 114271190

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol?
The IUPAC name of 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol (CID 106245890) is 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol.
What is the SMILES notation for 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol?
The canonical SMILES for 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol is COCC(O)CCNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol?
The InChIKey is HPMWBFNQGQEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4/c1-18-7-8(15)5-6-13-11-9(12)3-2-4-10(11)14(16)17/h2-4,8,13,15H,5-7H2,1H3.
What are the key properties of 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol?
4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol has a molecular weight of 274.70 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-nitroanilino)-1-methoxybutan-2-ol is sourced from PubChem (CID 106245890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).