(pyridin-3-ylmethylamino)carbamic acid

C7H9N3O2 — CID 154450692

IUPAC(pyridin-3-ylmethylamino)carbamic acid
SMILESO=C(O)NNCc1cccnc1
InChIInChI=1S/C7H9N3O2/c11-7(12)10-9-5-6-2-1-3-8-4-6/h1-4,9-10H,5H2,(H,11,12)
InChIKeyACUIKTVWAGLDSE-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.35
Rot. Bonds3

About (pyridin-3-ylmethylamino)carbamic acid

(pyridin-3-ylmethylamino)carbamic acid (PubChem CID 154450692) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is (pyridin-3-ylmethylamino)carbamic acid.

Molecular Properties

Compound Name(pyridin-3-ylmethylamino)carbamic acid
PubChem CID154450692
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name(pyridin-3-ylmethylamino)carbamic acid
SMILESO=C(O)NNCc1cccnc1
InChIInChI=1S/C7H9N3O2/c11-7(12)10-9-5-6-2-1-3-8-4-6/h1-4,9-10H,5H2,(H,11,12)
InChIKeyACUIKTVWAGLDSE-UHFFFAOYSA-N
XLogP0.35
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(pyridin-3-ylmethylamino)thiourea;hydrochloride
CID 21152363
CID 66868100
CID 66868100
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
3-(1-methylimidazol-4-yl)-N'-(pyridin-3-ylmethyl)propanehydrazide
CID 67707532
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
2-[2-oxo-2-(pyridin-3-ylmethylamino)ethoxy]acetic acid
CID 3643287
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
(2S)-2-hydroxy-4-phenyl-N-(pyridin-3-ylmethyl)butanamide
CID 169192519
oxalic acid;1-pyridin-3-yl-N-(thiophen-3-ylmethyl)methanamine
CID 171155059
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
N-[2-(4-hydroxyphenyl)ethyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 108502983

Frequently Asked Questions

What is the IUPAC name of (pyridin-3-ylmethylamino)carbamic acid?
The IUPAC name of (pyridin-3-ylmethylamino)carbamic acid (CID 154450692) is (pyridin-3-ylmethylamino)carbamic acid.
What is the SMILES notation for (pyridin-3-ylmethylamino)carbamic acid?
The canonical SMILES for (pyridin-3-ylmethylamino)carbamic acid is O=C(O)NNCc1cccnc1.
What is the InChIKey of (pyridin-3-ylmethylamino)carbamic acid?
The InChIKey is ACUIKTVWAGLDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c11-7(12)10-9-5-6-2-1-3-8-4-6/h1-4,9-10H,5H2,(H,11,12).
What are the key properties of (pyridin-3-ylmethylamino)carbamic acid?
(pyridin-3-ylmethylamino)carbamic acid has a molecular weight of 167.17 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (pyridin-3-ylmethylamino)carbamic acid is sourced from PubChem (CID 154450692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).