1H-1,4-benzodiazepin-7-ylcarbamic acid

C10H9N3O2 — CID 69495406

IUPAC1H-1,4-benzodiazepin-7-ylcarbamic acid
SMILESO=C(O)Nc1ccc2c(c1)C=NC=CN2
InChIInChI=1S/C10H9N3O2/c14-10(15)13-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-6,12-13H,(H,14,15)
InChIKeyYHUPNOQKZLEBDT-UHFFFAOYSA-N
MW203.20 g/mol
LogP2.09
Rot. Bonds1

About 1H-1,4-benzodiazepin-7-ylcarbamic acid

1H-1,4-benzodiazepin-7-ylcarbamic acid (PubChem CID 69495406) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1H-1,4-benzodiazepin-7-ylcarbamic acid.

Molecular Properties

Compound Name1H-1,4-benzodiazepin-7-ylcarbamic acid
PubChem CID69495406
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name1H-1,4-benzodiazepin-7-ylcarbamic acid
SMILESO=C(O)Nc1ccc2c(c1)C=NC=CN2
InChIInChI=1S/C10H9N3O2/c14-10(15)13-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-6,12-13H,(H,14,15)
InChIKeyYHUPNOQKZLEBDT-UHFFFAOYSA-N
XLogP2.09
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1H-1,4-benzodiazepine;phosphoric acid
CID 174831998
1H-1,4-benzodiazepine;hydrochloride
CID 23317235
(3-carbamoyl-1H-indazol-5-yl)carbamic acid
CID 151772440
2H-isoindol-5-ylcarbamic acid
CID 91130644
2H-1,2,4-benzothiadiazin-7-ylcarbamic acid
CID 90985458
1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
(4-amino-3-chlorophenyl)carbamic acid
CID 18543733
[3,4-bis(trifluoromethyl)phenyl]carbamic acid
CID 91432072
1H-pyrazol-4-ylcarbamic acid
CID 66846920
(4-ethenylphenyl)carbamic acid
CID 22352089
1H-pyrazol-4-ylcarbamic acid
CID 66846919
N-(1H-isoindol-5-yl)acetamide
CID 142070136

Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepin-7-ylcarbamic acid?
The IUPAC name of 1H-1,4-benzodiazepin-7-ylcarbamic acid (CID 69495406) is 1H-1,4-benzodiazepin-7-ylcarbamic acid.
What is the SMILES notation for 1H-1,4-benzodiazepin-7-ylcarbamic acid?
The canonical SMILES for 1H-1,4-benzodiazepin-7-ylcarbamic acid is O=C(O)Nc1ccc2c(c1)C=NC=CN2.
What is the InChIKey of 1H-1,4-benzodiazepin-7-ylcarbamic acid?
The InChIKey is YHUPNOQKZLEBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c14-10(15)13-8-1-2-9-7(5-8)6-11-3-4-12-9/h1-6,12-13H,(H,14,15).
What are the key properties of 1H-1,4-benzodiazepin-7-ylcarbamic acid?
1H-1,4-benzodiazepin-7-ylcarbamic acid has a molecular weight of 203.20 g/mol, XLogP of 2.09, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepin-7-ylcarbamic acid is sourced from PubChem (CID 69495406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).