N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

C12H14ClN3O2 — CID 91902311

IUPACN-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)C1=NCCCCN1
InChIInChI=1S/C12H14ClN3O2/c13-8-3-4-10(17)9(7-8)16-12(18)11-14-5-1-2-6-15-11/h3-4,7,17H,1-2,5-6H2,(H,14,15)(H,16,18)
InChIKeyMVNCKULDBJEYGL-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.77
Rot. Bonds2

About N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide

N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (PubChem CID 91902311) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
PubChem CID91902311
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1O)C1=NCCCCN1
InChIInChI=1S/C12H14ClN3O2/c13-8-3-4-10(17)9(7-8)16-12(18)11-14-5-1-2-6-15-11/h3-4,7,17H,1-2,5-6H2,(H,14,15)(H,16,18)
InChIKeyMVNCKULDBJEYGL-UHFFFAOYSA-N
XLogP1.77
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2,4,5-trichlorophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902345
N-(2-bromophenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902331
N-(2-hydroxyphenyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901916
1-N,3-N,5-N-tris(5-chloro-2-hydroxyphenyl)benzene-1,3,5-tricarboxamide
CID 57074099
N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902055
N-(5-chloro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 16678665
N-naphthalen-2-yl-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902357
7-chloro-N-(5-chloro-2-hydroxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 56581240
1-(5-chloro-2-hydroxyphenyl)-3-pyridin-4-ylurea
CID 108892711
N-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide
CID 91902407
N-(3,4-dimethylphenyl)-1,4,5,6-tetrahydropyrimidine-2-carboxamide
CID 91902044
N-(2-hydroxy-4-nitrophenyl)-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901923

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide (CID 91902311) is N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is O=C(Nc1cc(Cl)ccc1O)C1=NCCCCN1.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
The InChIKey is MVNCKULDBJEYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-8-3-4-10(17)9(7-8)16-12(18)11-14-5-1-2-6-15-11/h3-4,7,17H,1-2,5-6H2,(H,14,15)(H,16,18).
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide?
N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide has a molecular weight of 267.72 g/mol, XLogP of 1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-1,3-diazepine-2-carboxamide is sourced from PubChem (CID 91902311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).