3-(4-chloro-3-nitrophenyl)butane-1,3-diol

C10H12ClNO4 — CID 22751542

IUPAC3-(4-chloro-3-nitrophenyl)butane-1,3-diol
SMILESCC(O)(CCO)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClNO4/c1-10(14,4-5-13)7-2-3-8(11)9(6-7)12(15)16/h2-3,6,13-14H,4-5H2,1H3
InChIKeyUZZJRPIZMUTOEO-UHFFFAOYSA-N
MW245.66 g/mol
LogP1.84
Rot. Bonds4

About 3-(4-chloro-3-nitrophenyl)butane-1,3-diol

3-(4-chloro-3-nitrophenyl)butane-1,3-diol (PubChem CID 22751542) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)butane-1,3-diol.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)butane-1,3-diol
PubChem CID22751542
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name3-(4-chloro-3-nitrophenyl)butane-1,3-diol
SMILESCC(O)(CCO)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClNO4/c1-10(14,4-5-13)7-2-3-8(11)9(6-7)12(15)16/h2-3,6,13-14H,4-5H2,1H3
InChIKeyUZZJRPIZMUTOEO-UHFFFAOYSA-N
XLogP1.84
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 51.84
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

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CID 43416599
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
2-[(4-chloro-3-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81413214
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
4-[2-[4-[2-(4-hydroxy-3-nitrophenyl)propan-2-yl]phenyl]propan-2-yl]-2-nitrophenol
CID 19356840
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
4-[2-(4-hydroxy-3-nitrophenyl)butan-2-yl]-2-nitrophenol
CID 139610575
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852557
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)butane-1,3-diol?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)butane-1,3-diol (CID 22751542) is 3-(4-chloro-3-nitrophenyl)butane-1,3-diol.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)butane-1,3-diol?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)butane-1,3-diol is CC(O)(CCO)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)butane-1,3-diol?
The InChIKey is UZZJRPIZMUTOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-10(14,4-5-13)7-2-3-8(11)9(6-7)12(15)16/h2-3,6,13-14H,4-5H2,1H3.
What are the key properties of 3-(4-chloro-3-nitrophenyl)butane-1,3-diol?
3-(4-chloro-3-nitrophenyl)butane-1,3-diol has a molecular weight of 245.66 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)butane-1,3-diol is sourced from PubChem (CID 22751542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).