1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol

C10H12ClN3O5 — CID 168638095

IUPAC1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
SMILESCc1c([N+](=O)[O-])cc(NCC(O)CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O5/c1-6-9(13(16)17)2-7(3-10(6)14(18)19)12-5-8(15)4-11/h2-3,8,12,15H,4-5H2,1H3
InChIKeyFKPKWOAJKTWCPD-UHFFFAOYSA-N
MW289.68 g/mol
LogP1.82
Rot. Bonds6

About 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol

1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol (PubChem CID 168638095) has the molecular formula C10H12ClN3O5 and a molecular weight of 289.68 g/mol. Its IUPAC name is 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
PubChem CID168638095
Molecular FormulaC10H12ClN3O5
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
SMILESCc1c([N+](=O)[O-])cc(NCC(O)CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O5/c1-6-9(13(16)17)2-7(3-10(6)14(18)19)12-5-8(15)4-11/h2-3,8,12,15H,4-5H2,1H3
InChIKeyFKPKWOAJKTWCPD-UHFFFAOYSA-N
XLogP1.82
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-3-(4-fluoro-2-methyl-6-nitroanilino)propan-2-ol
CID 168636563
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
1-chloro-3-(4,5-difluoro-2-nitroanilino)propan-2-ol
CID 168640845
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365
2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol
CID 19042665
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
1-chloro-3-[5-fluoro-2-nitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 168638021
1-chloro-3-[3-[(3-nitro-2-pyridinyl)oxy]anilino]propan-2-ol
CID 168639978
4-(2-hydroxypentylamino)-2-nitrobenzonitrile
CID 113495881
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile
CID 107153174

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol (CID 168638095) is 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol is Cc1c([N+](=O)[O-])cc(NCC(O)CCl)cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol?
The InChIKey is FKPKWOAJKTWCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O5/c1-6-9(13(16)17)2-7(3-10(6)14(18)19)12-5-8(15)4-11/h2-3,8,12,15H,4-5H2,1H3.
What are the key properties of 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol?
1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol has a molecular weight of 289.68 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol is sourced from PubChem (CID 168638095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).