2H-isoindol-5-ylcarbamic acid

C9H8N2O2 — CID 91130644

IUPAC2H-isoindol-5-ylcarbamic acid
SMILESO=C(O)Nc1ccc2c[nH]cc2c1
InChIInChI=1S/C9H8N2O2/c12-9(13)11-8-2-1-6-4-10-5-7(6)3-8/h1-5,10-11H,(H,12,13)
InChIKeyCEDCITIOJGKYTF-UHFFFAOYSA-N
MW176.17 g/mol
LogP2.26
Rot. Bonds1

About 2H-isoindol-5-ylcarbamic acid

2H-isoindol-5-ylcarbamic acid (PubChem CID 91130644) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2H-isoindol-5-ylcarbamic acid.

Molecular Properties

Compound Name2H-isoindol-5-ylcarbamic acid
PubChem CID91130644
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name2H-isoindol-5-ylcarbamic acid
SMILESO=C(O)Nc1ccc2c[nH]cc2c1
InChIInChI=1S/C9H8N2O2/c12-9(13)11-8-2-1-6-4-10-5-7(6)3-8/h1-5,10-11H,(H,12,13)
InChIKeyCEDCITIOJGKYTF-UHFFFAOYSA-N
XLogP2.26
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2H-isoindol-5-yl)prop-2-enamide
CID 164518553
(2-oxochromen-6-yl)carbamic acid
CID 18427920
2H-isoindole-5-carboxylic acid;dihydrochloride
CID 172725668
(6-cyanonaphthalen-2-yl)carbamic acid;2,2,2-trifluoroacetic acid
CID 70060134
(3-fluorophenyl)carbamic acid;hydrochloride
CID 70589934
(4-amino-3-chlorophenyl)carbamic acid
CID 18543733
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
3-[(6-methylnaphthalen-2-yl)amino]-3-oxopropanoic acid
CID 115163268
[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]carbamic acid
CID 118453878
[3-(methylamino)phenyl]carbamic acid
CID 66771222
(3-phenylphenyl)carbamic acid
CID 611602
2-bromo-N-[6-[(2-bromoacetyl)amino]naphthalen-2-yl]acetamide
CID 146415877

Frequently Asked Questions

What is the IUPAC name of 2H-isoindol-5-ylcarbamic acid?
The IUPAC name of 2H-isoindol-5-ylcarbamic acid (CID 91130644) is 2H-isoindol-5-ylcarbamic acid.
What is the SMILES notation for 2H-isoindol-5-ylcarbamic acid?
The canonical SMILES for 2H-isoindol-5-ylcarbamic acid is O=C(O)Nc1ccc2c[nH]cc2c1.
What is the InChIKey of 2H-isoindol-5-ylcarbamic acid?
The InChIKey is CEDCITIOJGKYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-9(13)11-8-2-1-6-4-10-5-7(6)3-8/h1-5,10-11H,(H,12,13).
What are the key properties of 2H-isoindol-5-ylcarbamic acid?
2H-isoindol-5-ylcarbamic acid has a molecular weight of 176.17 g/mol, XLogP of 2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-isoindol-5-ylcarbamic acid is sourced from PubChem (CID 91130644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).