[3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid

C8H9ClN2O3 — CID 87711282

IUPAC[3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid
SMILESCNc1ccc(N(O)C(=O)O)cc1Cl
InChIInChI=1S/C8H9ClN2O3/c1-10-7-3-2-5(4-6(7)9)11(14)8(12)13/h2-4,10,14H,1H3,(H,12,13)
InChIKeyZVTLLLRLZJSHIJ-UHFFFAOYSA-N
MW216.62 g/mol
LogP2.26
Rot. Bonds2

About [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid

[3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid (PubChem CID 87711282) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid.

Molecular Properties

Compound Name[3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid
PubChem CID87711282
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name[3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid
SMILESCNc1ccc(N(O)C(=O)O)cc1Cl
InChIInChI=1S/C8H9ClN2O3/c1-10-7-3-2-5(4-6(7)9)11(14)8(12)13/h2-4,10,14H,1H3,(H,12,13)
InChIKeyZVTLLLRLZJSHIJ-UHFFFAOYSA-N
XLogP2.26
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid?
The IUPAC name of [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid (CID 87711282) is [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid.
What is the SMILES notation for [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid?
The canonical SMILES for [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid is CNc1ccc(N(O)C(=O)O)cc1Cl.
What is the InChIKey of [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid?
The InChIKey is ZVTLLLRLZJSHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-10-7-3-2-5(4-6(7)9)11(14)8(12)13/h2-4,10,14H,1H3,(H,12,13).
What are the key properties of [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid?
[3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid has a molecular weight of 216.62 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(methylamino)phenyl]-hydroxycarbamic acid is sourced from PubChem (CID 87711282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).