6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid

C17H17N5O6 — CID 175118166

IUPAC6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid
SMILESO=C(OCc1ccccc1)C1NNN(C(=O)O)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O6/c23-16(28-10-11-4-2-1-3-5-11)15-14(19-21(17(24)25)20-18-15)12-6-8-13(9-7-12)22(26)27/h1-9,14-15,18-20H,10H2,(H,24,25)
InChIKeyGLWJPKDOXLMMSU-UHFFFAOYSA-N
MW387.35 g/mol
LogP1.26
Rot. Bonds5

About 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid

6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid (PubChem CID 175118166) has the molecular formula C17H17N5O6 and a molecular weight of 387.35 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid
PubChem CID175118166
Molecular FormulaC17H17N5O6
Molecular Weight387.35 g/mol
Exact Mass387.12
IUPAC Name6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid
SMILESO=C(OCc1ccccc1)C1NNN(C(=O)O)NC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O6/c23-16(28-10-11-4-2-1-3-5-11)15-14(19-21(17(24)25)20-18-15)12-6-8-13(9-7-12)22(26)27/h1-9,14-15,18-20H,10H2,(H,24,25)
InChIKeyGLWJPKDOXLMMSU-UHFFFAOYSA-N
XLogP1.26
TPSA146.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 6-phenyl-5-(trifluoromethyl)tetrazinane-2-carboxylate
CID 161264062
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(3S,3aS,6aR)-1-benzyl-3-(4-nitrophenyl)-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 6554558
benzyl N-(4-nitroanilino)carbamate
CID 101274161
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525010
benzyl (4S)-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6967245
(4-nitrophenyl)methyl (3S,5R,6R)-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675440
2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 4564475
(4-nitrophenyl)methyl furan-2-carboxylate
CID 930641
(4-nitrophenyl)methyl 2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 55472517

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid?
The IUPAC name of 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid (CID 175118166) is 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid.
What is the SMILES notation for 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid?
The canonical SMILES for 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid is O=C(OCc1ccccc1)C1NNN(C(=O)O)NC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid?
The InChIKey is GLWJPKDOXLMMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O6/c23-16(28-10-11-4-2-1-3-5-11)15-14(19-21(17(24)25)20-18-15)12-6-8-13(9-7-12)22(26)27/h1-9,14-15,18-20H,10H2,(H,24,25).
What are the key properties of 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid?
6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid has a molecular weight of 387.35 g/mol, XLogP of 1.26, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid is sourced from PubChem (CID 175118166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).