benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate

C21H18N2O5 — CID 66940393

IUPACbenzyl 3-amino-2-nitro-5-phenylmethoxybenzoate
SMILESNc1cc(OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O5/c22-19-12-17(27-13-15-7-3-1-4-8-15)11-18(20(19)23(25)26)21(24)28-14-16-9-5-2-6-10-16/h1-12H,13-14,22H2
InChIKeyLCKOFCPKTKCKHM-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.11
Rot. Bonds7

About benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate

benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate (PubChem CID 66940393) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 3-amino-2-nitro-5-phenylmethoxybenzoate
PubChem CID66940393
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namebenzyl 3-amino-2-nitro-5-phenylmethoxybenzoate
SMILESNc1cc(OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O5/c22-19-12-17(27-13-15-7-3-1-4-8-15)11-18(20(19)23(25)26)21(24)28-14-16-9-5-2-6-10-16/h1-12H,13-14,22H2
InChIKeyLCKOFCPKTKCKHM-UHFFFAOYSA-N
XLogP4.11
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,3-diamino-5-phenylmethoxybenzoate
CID 66940596
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
benzyl 2,5-difluoro-3-nitrobenzoate
CID 107123592
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
6-methyl-3-nitro-2-phenylmethoxypyridin-4-amine
CID 140911567
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate
CID 87721315
(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
CID 17487524

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate?
The IUPAC name of benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate (CID 66940393) is benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate?
The canonical SMILES for benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate is Nc1cc(OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate?
The InChIKey is LCKOFCPKTKCKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c22-19-12-17(27-13-15-7-3-1-4-8-15)11-18(20(19)23(25)26)21(24)28-14-16-9-5-2-6-10-16/h1-12H,13-14,22H2.
What are the key properties of benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate?
benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate has a molecular weight of 378.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate is sourced from PubChem (CID 66940393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).