[4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid

C8H11ClN4O5 — CID 174474066

IUPAC[4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid
SMILESO=C(O)NCCC(O)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C8H11ClN4O5/c9-7-11-6(13(17)18)4-12(7)3-5(14)1-2-10-8(15)16/h4-5,10,14H,1-3H2,(H,15,16)
InChIKeyBIGPKUMFMBXLNL-UHFFFAOYSA-N
MW278.65 g/mol
LogP0.46
Rot. Bonds6

About [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid

[4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid (PubChem CID 174474066) has the molecular formula C8H11ClN4O5 and a molecular weight of 278.65 g/mol. Its IUPAC name is [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Name[4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid
PubChem CID174474066
Molecular FormulaC8H11ClN4O5
Molecular Weight278.65 g/mol
Exact Mass278.04
IUPAC Name[4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid
SMILESO=C(O)NCCC(O)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C8H11ClN4O5/c9-7-11-6(13(17)18)4-12(7)3-5(14)1-2-10-8(15)16/h4-5,10,14H,1-3H2,(H,15,16)
InChIKeyBIGPKUMFMBXLNL-UHFFFAOYSA-N
XLogP0.46
TPSA130.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.65
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid?
The IUPAC name of [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid (CID 174474066) is [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid.
What is the SMILES notation for [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid?
The canonical SMILES for [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid is O=C(O)NCCC(O)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid?
The InChIKey is BIGPKUMFMBXLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O5/c9-7-11-6(13(17)18)4-12(7)3-5(14)1-2-10-8(15)16/h4-5,10,14H,1-3H2,(H,15,16).
What are the key properties of [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid?
[4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid has a molecular weight of 278.65 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitroimidazol-1-yl)-3-hydroxybutyl]carbamic acid is sourced from PubChem (CID 174474066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).