methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate

C17H16N2O5 — CID 3800322

IUPACmethyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-24-17(21)13-6-8-14(9-7-13)18-16(20)15-5-3-2-4-12(15)10-11-19(22)23/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyKYRILNLIVROCQC-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.54
Rot. Bonds6

About methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate

methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate (PubChem CID 3800322) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate
PubChem CID3800322
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namemethyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-24-17(21)13-6-8-14(9-7-13)18-16(20)15-5-3-2-4-12(15)10-11-19(22)23/h2-9H,10-11H2,1H3,(H,18,20)
InChIKeyKYRILNLIVROCQC-UHFFFAOYSA-N
XLogP2.54
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-(benzoylamino)benzoate
CID 12914
Ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
N-(4-Ethoxycarbonylphenyl)phthalamic acid
CID 4103042
Ethyl 4-[(2-methylbenzoyl)amino]benzoate
CID 689910
Butyl 4-acetamidobenzoate
CID 2298826
4-[(Bicyclo[4.1.0]heptane-7-carbonyl)-amino]-benzoic acid ethyl ester
CID 579213
N-Acetylprocaine
CID 151400
2-[[3-[(4-Pentoxycarbonylphenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
CID 3110120
4-[(S)-2-((R)-2-Hydroxycarbamoylmethyl-4-methyl-pentanoylamino)-4-methyl-pentanoylamino]-benzoic acid methyl ester
CID 44288042

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate (CID 3800322) is methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate?
The InChIKey is KYRILNLIVROCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-24-17(21)13-6-8-14(9-7-13)18-16(20)15-5-3-2-4-12(15)10-11-19(22)23/h2-9H,10-11H2,1H3,(H,18,20).
What are the key properties of methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate?
methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate has a molecular weight of 328.32 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-nitroethyl)benzoyl]amino]benzoate is sourced from PubChem (CID 3800322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).