4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol

C10H11ClN4O4 — CID 171879912

IUPAC4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClN4O4/c11-7-2-1-6(5-8(7)15(18)19)10(17)9(16)3-4-13-14-12/h1-2,5,9-10,16-17H,3-4H2
InChIKeyAAAOQGIAQXCJQP-UHFFFAOYSA-N
MW286.68 g/mol
LogP2.34
Rot. Bonds6

About 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol

4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol (PubChem CID 171879912) has the molecular formula C10H11ClN4O4 and a molecular weight of 286.68 g/mol. Its IUPAC name is 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
PubChem CID171879912
Molecular FormulaC10H11ClN4O4
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC Name4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11ClN4O4/c11-7-2-1-6(5-8(7)15(18)19)10(17)9(16)3-4-13-14-12/h1-2,5,9-10,16-17H,3-4H2
InChIKeyAAAOQGIAQXCJQP-UHFFFAOYSA-N
XLogP2.34
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907
4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176
4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
CID 171880422
N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
CID 170826976
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol (CID 171879912) is 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol?
The InChIKey is AAAOQGIAQXCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O4/c11-7-2-1-6(5-8(7)15(18)19)10(17)9(16)3-4-13-14-12/h1-2,5,9-10,16-17H,3-4H2.
What are the key properties of 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol?
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol has a molecular weight of 286.68 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171879912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).