3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid

C11H14ClNO3 — CID 67447912

IUPAC3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid
SMILESO=C(O)N(CCCCl)c1cccc(CO)c1
InChIInChI=1S/C11H14ClNO3/c12-5-2-6-13(11(15)16)10-4-1-3-9(7-10)8-14/h1,3-4,7,14H,2,5-6,8H2,(H,15,16)
InChIKeyDZRVPYKQSDEPNQ-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.29
Rot. Bonds5

About 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid

3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid (PubChem CID 67447912) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid
PubChem CID67447912
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid
SMILESO=C(O)N(CCCCl)c1cccc(CO)c1
InChIInChI=1S/C11H14ClNO3/c12-5-2-6-13(11(15)16)10-4-1-3-9(7-10)8-14/h1,3-4,7,14H,2,5-6,8H2,(H,15,16)
InChIKeyDZRVPYKQSDEPNQ-UHFFFAOYSA-N
XLogP2.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid?
The IUPAC name of 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid (CID 67447912) is 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid.
What is the SMILES notation for 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid?
The canonical SMILES for 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid is O=C(O)N(CCCCl)c1cccc(CO)c1.
What is the InChIKey of 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid?
The InChIKey is DZRVPYKQSDEPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c12-5-2-6-13(11(15)16)10-4-1-3-9(7-10)8-14/h1,3-4,7,14H,2,5-6,8H2,(H,15,16).
What are the key properties of 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid?
3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid has a molecular weight of 243.69 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl-[3-(hydroxymethyl)phenyl]carbamic acid is sourced from PubChem (CID 67447912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).