(3-carbonochloridoylphenyl)methylcarbamic acid

C9H8ClNO3 — CID 174223419

IUPAC(3-carbonochloridoylphenyl)methylcarbamic acid
SMILESO=C(O)NCc1cccc(C(=O)Cl)c1
InChIInChI=1S/C9H8ClNO3/c10-8(12)7-3-1-2-6(4-7)5-11-9(13)14/h1-4,11H,5H2,(H,13,14)
InChIKeyMNBLWRAUPXJVLN-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.83
Rot. Bonds3

About (3-carbonochloridoylphenyl)methylcarbamic acid

(3-carbonochloridoylphenyl)methylcarbamic acid (PubChem CID 174223419) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is (3-carbonochloridoylphenyl)methylcarbamic acid.

Molecular Properties

Compound Name(3-carbonochloridoylphenyl)methylcarbamic acid
PubChem CID174223419
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Name(3-carbonochloridoylphenyl)methylcarbamic acid
SMILESO=C(O)NCc1cccc(C(=O)Cl)c1
InChIInChI=1S/C9H8ClNO3/c10-8(12)7-3-1-2-6(4-7)5-11-9(13)14/h1-4,11H,5H2,(H,13,14)
InChIKeyMNBLWRAUPXJVLN-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-carbonochloridoylphenyl)methylcarbamic acid?
The IUPAC name of (3-carbonochloridoylphenyl)methylcarbamic acid (CID 174223419) is (3-carbonochloridoylphenyl)methylcarbamic acid.
What is the SMILES notation for (3-carbonochloridoylphenyl)methylcarbamic acid?
The canonical SMILES for (3-carbonochloridoylphenyl)methylcarbamic acid is O=C(O)NCc1cccc(C(=O)Cl)c1.
What is the InChIKey of (3-carbonochloridoylphenyl)methylcarbamic acid?
The InChIKey is MNBLWRAUPXJVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c10-8(12)7-3-1-2-6(4-7)5-11-9(13)14/h1-4,11H,5H2,(H,13,14).
What are the key properties of (3-carbonochloridoylphenyl)methylcarbamic acid?
(3-carbonochloridoylphenyl)methylcarbamic acid has a molecular weight of 213.62 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbonochloridoylphenyl)methylcarbamic acid is sourced from PubChem (CID 174223419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).