(3-chloro-4-pyridinyl)methylcarbamic acid

C7H7ClN2O2 — CID 176952397

IUPAC(3-chloro-4-pyridinyl)methylcarbamic acid
SMILESO=C(O)NCc1ccncc1Cl
InChIInChI=1S/C7H7ClN2O2/c8-6-4-9-2-1-5(6)3-10-7(11)12/h1-2,4,10H,3H2,(H,11,12)
InChIKeyXQNCLACFWIMEKH-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.50
Rot. Bonds2

About (3-chloro-4-pyridinyl)methylcarbamic acid

(3-chloro-4-pyridinyl)methylcarbamic acid (PubChem CID 176952397) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)methylcarbamic acid.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)methylcarbamic acid
PubChem CID176952397
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name(3-chloro-4-pyridinyl)methylcarbamic acid
SMILESO=C(O)NCc1ccncc1Cl
InChIInChI=1S/C7H7ClN2O2/c8-6-4-9-2-1-5(6)3-10-7(11)12/h1-2,4,10H,3H2,(H,11,12)
InChIKeyXQNCLACFWIMEKH-UHFFFAOYSA-N
XLogP1.50
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(3-chloro-4-pyridinyl)propanoic acid
CID 103693022
N-[(3-chloro-4-pyridinyl)methyl]-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
CID 172889058
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
3-chloro-N-[(2-hydroxyphenyl)methyl]pyridine-4-carboxamide
CID 115667770
[4-[[(3-chloro-4-pyridinyl)methylamino]methyl]phenyl]methanol
CID 107230962
1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 114329680
4-(tert-butylamino)-1-(3-chloro-4-pyridinyl)-2-methylbutan-2-ol
CID 66002261
3-(3-chloro-4-pyridinyl)-2,2-dimethylpropanal
CID 130705947
methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate
CID 97025252
5-chloro-6-hydrazinyl-N-[(3-methyl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 114701879
1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
CID 116588823
2-[(3-chloro-4-pyridinyl)methylamino]cycloheptan-1-ol
CID 113394727

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)methylcarbamic acid?
The IUPAC name of (3-chloro-4-pyridinyl)methylcarbamic acid (CID 176952397) is (3-chloro-4-pyridinyl)methylcarbamic acid.
What is the SMILES notation for (3-chloro-4-pyridinyl)methylcarbamic acid?
The canonical SMILES for (3-chloro-4-pyridinyl)methylcarbamic acid is O=C(O)NCc1ccncc1Cl.
What is the InChIKey of (3-chloro-4-pyridinyl)methylcarbamic acid?
The InChIKey is XQNCLACFWIMEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c8-6-4-9-2-1-5(6)3-10-7(11)12/h1-2,4,10H,3H2,(H,11,12).
What are the key properties of (3-chloro-4-pyridinyl)methylcarbamic acid?
(3-chloro-4-pyridinyl)methylcarbamic acid has a molecular weight of 186.60 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)methylcarbamic acid is sourced from PubChem (CID 176952397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).