1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol

C14H14ClN3O4 — CID 168638117

IUPAC1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol
SMILESO=[N+]([O-])c1cc(NCC(O)CCl)cc(Oc2cccnc2)c1
InChIInChI=1S/C14H14ClN3O4/c15-7-12(19)8-17-10-4-11(18(20)21)6-14(5-10)22-13-2-1-3-16-9-13/h1-6,9,12,17,19H,7-8H2
InChIKeyCDTIVVLNUWBMBI-UHFFFAOYSA-N
MW323.74 g/mol
LogP2.79
Rot. Bonds7

About 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol

1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol (PubChem CID 168638117) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol
PubChem CID168638117
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Name1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol
SMILESO=[N+]([O-])c1cc(NCC(O)CCl)cc(Oc2cccnc2)c1
InChIInChI=1S/C14H14ClN3O4/c15-7-12(19)8-17-10-4-11(18(20)21)6-14(5-10)22-13-2-1-3-16-9-13/h1-6,9,12,17,19H,7-8H2
InChIKeyCDTIVVLNUWBMBI-UHFFFAOYSA-N
XLogP2.79
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 52.79
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-[3-nitro-5-[3-(trifluoromethyl)phenoxy]anilino]propan-2-ol
CID 168639544
2-[(3-nitro-5-pyridin-3-yloxyphenyl)hydrazinylidene]propanedinitrile
CID 169339184
1-chloro-3-[3-[(3-nitro-2-pyridinyl)oxy]anilino]propan-2-ol
CID 168639978
2-(2-methylphenoxy)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 1240406
2-(4-nitropyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)butanamide
CID 19551796
1-chloro-3-[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]propan-2-ol
CID 168637591
N-(3-nitro-5-pyridin-3-yloxyphenyl)adamantane-1-carboxamide
CID 4684686
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19520484
3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 80724171
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19525665
N-(3-nitro-5-pyridin-3-yloxyphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509260
1-[(4-methoxyphenoxy)methyl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)pyrazole-3-carboxamide
CID 19273282

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol (CID 168638117) is 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol is O=[N+]([O-])c1cc(NCC(O)CCl)cc(Oc2cccnc2)c1.
What is the InChIKey of 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol?
The InChIKey is CDTIVVLNUWBMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c15-7-12(19)8-17-10-4-11(18(20)21)6-14(5-10)22-13-2-1-3-16-9-13/h1-6,9,12,17,19H,7-8H2.
What are the key properties of 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol?
1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol has a molecular weight of 323.74 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-nitro-5-pyridin-3-yloxyanilino)propan-2-ol is sourced from PubChem (CID 168638117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).