benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate

C16H17N3O3 — CID 70858785

IUPACbenzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate
SMILESO=C(NC1CCc2cc(=O)[nH]nc2C1)OCc1ccccc1
InChIInChI=1S/C16H17N3O3/c20-15-8-12-6-7-13(9-14(12)18-19-15)17-16(21)22-10-11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,17,21)(H,19,20)
InChIKeyDGKCMSKAKGINOV-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.55
Rot. Bonds3

About benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate

benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate (PubChem CID 70858785) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate
PubChem CID70858785
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namebenzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate
SMILESO=C(NC1CCc2cc(=O)[nH]nc2C1)OCc1ccccc1
InChIInChI=1S/C16H17N3O3/c20-15-8-12-6-7-13(9-14(12)18-19-15)17-16(21)22-10-11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,17,21)(H,19,20)
InChIKeyDGKCMSKAKGINOV-UHFFFAOYSA-N
XLogP1.55
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
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CID 167090887
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
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benzyl N-cyclobutylcarbamate;carbonic acid
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benzyl N-(6-oxo-2,3,4,5-tetrahydro-1H-naphthalen-2-yl)carbamate
CID 164982764
benzyl N-(1-oxido-5,6,7,8-tetrahydroquinolin-1-ium-6-yl)carbamate
CID 21107071
benzyl N-[(3-amino-4,5,6,7-tetrahydro-1H-indazol-5-yl)amino]carbamate
CID 174943242
2-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]acetic acid
CID 66566868
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
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benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate?
The IUPAC name of benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate (CID 70858785) is benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate.
What is the SMILES notation for benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate?
The canonical SMILES for benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate is O=C(NC1CCc2cc(=O)[nH]nc2C1)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate?
The InChIKey is DGKCMSKAKGINOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15-8-12-6-7-13(9-14(12)18-19-15)17-16(21)22-10-11-4-2-1-3-5-11/h1-5,8,13H,6-7,9-10H2,(H,17,21)(H,19,20).
What are the key properties of benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate?
benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate has a molecular weight of 299.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate is sourced from PubChem (CID 70858785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).