ethyl N-(phthalazin-1-ylamino)carbamate

C11H12N4O2 — CID 5501

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IUPACethyl N-(phthalazin-1-ylamino)carbamate
SMILESCCOC(=O)NNc1nncc2ccccc12
InChIInChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyWGZDBVOTUVNQFP-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.70
Rot. Bonds3

About ethyl N-(phthalazin-1-ylamino)carbamate

ethyl N-(phthalazin-1-ylamino)carbamate (PubChem CID 5501) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is ethyl N-(phthalazin-1-ylamino)carbamate.

Molecular Properties

Compound Nameethyl N-(phthalazin-1-ylamino)carbamate
PubChem CID5501
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Nameethyl N-(phthalazin-1-ylamino)carbamate
SMILESCCOC(=O)NNc1nncc2ccccc12
InChIInChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyWGZDBVOTUVNQFP-UHFFFAOYSA-N
XLogP1.70
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Hydralazine
CID 3637
Hydralazine Hydrochloride
CID 9351
Todralazine hydrochloride
CID 19604
Budralazine
CID 2463
1-(2-Benzylidenehydrazinyl)phthalazine
CID 9603435
(Phthalazin-1-ylamino)thiourea
CID 134152385
N-Acetylhydralazine
CID 31507
2-(1-Phthalazinylhydrazono)propanoic acid
CID 9576792
MPO inhibitor 13B-1C
CID 134130544
1(2H)-Phthalazinone, (1-methylethylidene)hydrazone
CID 41772
N-[(E)-[(2E)-2-benzylideneheptylidene]amino]phthalazin-1-amine
CID 16553578
N-[(E)-cyclopropylmethylideneamino]phthalazin-1-amine
CID 127051481

Frequently Asked Questions

What is the IUPAC name of ethyl N-(phthalazin-1-ylamino)carbamate?
The IUPAC name of ethyl N-(phthalazin-1-ylamino)carbamate (CID 5501) is ethyl N-(phthalazin-1-ylamino)carbamate.
What is the SMILES notation for ethyl N-(phthalazin-1-ylamino)carbamate?
The canonical SMILES for ethyl N-(phthalazin-1-ylamino)carbamate is CCOC(=O)NNc1nncc2ccccc12.
What is the InChIKey of ethyl N-(phthalazin-1-ylamino)carbamate?
The InChIKey is WGZDBVOTUVNQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-17-11(16)15-14-10-9-6-4-3-5-8(9)7-12-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of ethyl N-(phthalazin-1-ylamino)carbamate?
ethyl N-(phthalazin-1-ylamino)carbamate has a molecular weight of 232.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(phthalazin-1-ylamino)carbamate is sourced from PubChem (CID 5501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).