methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate

C16H15N3O5 — CID 168653976

IUPACmethyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(NC=O)cc1
InChIInChI=1S/C16H15N3O5/c1-24-16(21)14-8-13(19(22)23)6-7-15(14)17-9-11-2-4-12(5-3-11)18-10-20/h2-8,10,17H,9H2,1H3,(H,18,20)
InChIKeyBKGQVMMIMIMNHH-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.56
Rot. Bonds7

About methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate

methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate (PubChem CID 168653976) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate
PubChem CID168653976
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namemethyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(NC=O)cc1
InChIInChI=1S/C16H15N3O5/c1-24-16(21)14-8-13(19(22)23)6-7-15(14)17-9-11-2-4-12(5-3-11)18-10-20/h2-8,10,17H,9H2,1H3,(H,18,20)
InChIKeyBKGQVMMIMIMNHH-UHFFFAOYSA-N
XLogP2.56
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate
CID 60504758
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
methyl 2-[[3-(4-bromoanilino)-3-oxopropyl]amino]-5-nitrobenzoate
CID 52687742
methyl N-[4-[(4-nitro-2-sulfamoylanilino)methyl]phenyl]carbamate
CID 55828205
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4847825
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate?
The IUPAC name of methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate (CID 168653976) is methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(NC=O)cc1.
What is the InChIKey of methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate?
The InChIKey is BKGQVMMIMIMNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-24-16(21)14-8-13(19(22)23)6-7-15(14)17-9-11-2-4-12(5-3-11)18-10-20/h2-8,10,17H,9H2,1H3,(H,18,20).
What are the key properties of methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate?
methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate has a molecular weight of 329.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate is sourced from PubChem (CID 168653976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).