[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid

C8H9ClN2O3 — CID 123714049

IUPAC[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid
SMILESO=C(O)NNCc1cc(Cl)ccc1O
InChIInChI=1S/C8H9ClN2O3/c9-6-1-2-7(12)5(3-6)4-10-11-8(13)14/h1-3,10-12H,4H2,(H,13,14)
InChIKeyYAOVMBSKLAMJJP-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.32
Rot. Bonds3

About [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid

[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid (PubChem CID 123714049) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid.

Molecular Properties

Compound Name[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid
PubChem CID123714049
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid
SMILESO=C(O)NNCc1cc(Cl)ccc1O
InChIInChI=1S/C8H9ClN2O3/c9-6-1-2-7(12)5(3-6)4-10-11-8(13)14/h1-3,10-12H,4H2,(H,13,14)
InChIKeyYAOVMBSKLAMJJP-UHFFFAOYSA-N
XLogP1.32
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736136
3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 43321865
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 54960730
4-chloro-N-[(5-chloro-2-hydroxyphenyl)methyl]butanamide
CID 82110368
N-benzyl-2-[(5-chloro-2-hydroxyphenyl)methylamino]acetamide
CID 60972560
methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 43726101
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]phenol
CID 115763018
5-chloro-N'-[(2-hydroxy-5-methylphenyl)methyl]-3-phenyl-1H-indole-2-carbohydrazide
CID 10644998
4-chloro-2-[(thiophen-3-ylamino)methyl]phenol
CID 66351861
2-[(4-aminobutylamino)methyl]-4-chlorophenol
CID 60894703
4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenol
CID 139241738

Frequently Asked Questions

What is the IUPAC name of [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid?
The IUPAC name of [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid (CID 123714049) is [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid.
What is the SMILES notation for [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid?
The canonical SMILES for [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid is O=C(O)NNCc1cc(Cl)ccc1O.
What is the InChIKey of [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid?
The InChIKey is YAOVMBSKLAMJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c9-6-1-2-7(12)5(3-6)4-10-11-8(13)14/h1-3,10-12H,4H2,(H,13,14).
What are the key properties of [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid?
[(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid has a molecular weight of 216.62 g/mol, XLogP of 1.32, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-chloro-2-hydroxyphenyl)methylamino]carbamic acid is sourced from PubChem (CID 123714049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).