(2-cyano-4-pyridinyl)methylcarbamic acid

C8H7N3O2 — CID 126744334

IUPAC(2-cyano-4-pyridinyl)methylcarbamic acid
SMILESN#Cc1cc(CNC(=O)O)ccn1
InChIInChI=1S/C8H7N3O2/c9-4-7-3-6(1-2-10-7)5-11-8(12)13/h1-3,11H,5H2,(H,12,13)
InChIKeyXDJBHSKHUGNGHD-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.72
Rot. Bonds2

About (2-cyano-4-pyridinyl)methylcarbamic acid

(2-cyano-4-pyridinyl)methylcarbamic acid (PubChem CID 126744334) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is (2-cyano-4-pyridinyl)methylcarbamic acid.

Molecular Properties

Compound Name(2-cyano-4-pyridinyl)methylcarbamic acid
PubChem CID126744334
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name(2-cyano-4-pyridinyl)methylcarbamic acid
SMILESN#Cc1cc(CNC(=O)O)ccn1
InChIInChI=1S/C8H7N3O2/c9-4-7-3-6(1-2-10-7)5-11-8(12)13/h1-3,11H,5H2,(H,12,13)
InChIKeyXDJBHSKHUGNGHD-UHFFFAOYSA-N
XLogP0.72
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-cyano-4-pyridinyl)methyl]pyridine-4-carboxamide
CID 140582866
(2-methyl-4-pyridinyl)methylcarbamic acid
CID 89157251
4-[[(4-methylpyrimidin-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 134244020
4-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]pyridine-2-carbonitrile
CID 107852402
2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid
CID 63882556
2-[(2-cyano-4-pyridinyl)methylamino]-N-propylpropanamide
CID 63883092
methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
CID 63880745
1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-cyano-4-pyridinyl)methyl]urea
CID 168892421
4-[(4-methylanilino)methyl]pyridine-2-carbonitrile
CID 63882858
4-[(3-methylpentan-3-ylamino)methyl]pyridine-2-carbonitrile
CID 103829289
4-[(4-cyanoanilino)methyl]pyridine-2-carbonitrile
CID 63881092
1-[(2-cyano-4-pyridinyl)methyl]-3-(2,4,4-trimethylcyclohexyl)urea
CID 168892618

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-pyridinyl)methylcarbamic acid?
The IUPAC name of (2-cyano-4-pyridinyl)methylcarbamic acid (CID 126744334) is (2-cyano-4-pyridinyl)methylcarbamic acid.
What is the SMILES notation for (2-cyano-4-pyridinyl)methylcarbamic acid?
The canonical SMILES for (2-cyano-4-pyridinyl)methylcarbamic acid is N#Cc1cc(CNC(=O)O)ccn1.
What is the InChIKey of (2-cyano-4-pyridinyl)methylcarbamic acid?
The InChIKey is XDJBHSKHUGNGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-4-7-3-6(1-2-10-7)5-11-8(12)13/h1-3,11H,5H2,(H,12,13).
What are the key properties of (2-cyano-4-pyridinyl)methylcarbamic acid?
(2-cyano-4-pyridinyl)methylcarbamic acid has a molecular weight of 177.16 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-pyridinyl)methylcarbamic acid is sourced from PubChem (CID 126744334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).