methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate

C14H15N3O5 — CID 156703851

IUPACmethyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(NCc2cc[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c1-21-12-6-10(14(18)22-2)5-11(17(19)20)13(12)16-8-9-3-4-15-7-9/h3-7,15-16H,8H2,1-2H3
InChIKeyIMVDUHOPBSBPHX-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.33
Rot. Bonds6

About methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate

methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate (PubChem CID 156703851) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate
PubChem CID156703851
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(NCc2cc[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5/c1-21-12-6-10(14(18)22-2)5-11(17(19)20)13(12)16-8-9-3-4-15-7-9/h3-7,15-16H,8H2,1-2H3
InChIKeyIMVDUHOPBSBPHX-UHFFFAOYSA-N
XLogP2.33
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate
CID 164554307
2-methoxy-6-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385156
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
3-methoxy-5-nitro-4-[[1-(2-phenylethyl)triazol-4-yl]methylamino]benzamide
CID 175550903
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169
4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408311
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
4-(4-aminobutylamino)-3-methoxy-5-nitrobenzamide;hydrochloride
CID 156695346
methyl 6-[(3,5-difluorophenyl)methylamino]-5-nitropyridine-3-carboxylate
CID 24903377
3-(4-carbamoyl-2-methoxy-6-nitroanilino)propyl carbamate
CID 175091688

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate?
The IUPAC name of methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate (CID 156703851) is methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate is COC(=O)c1cc(OC)c(NCc2cc[nH]c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate?
The InChIKey is IMVDUHOPBSBPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-21-12-6-10(14(18)22-2)5-11(17(19)20)13(12)16-8-9-3-4-15-7-9/h3-7,15-16H,8H2,1-2H3.
What are the key properties of methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate?
methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate has a molecular weight of 305.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-nitro-4-(1H-pyrrol-3-ylmethylamino)benzoate is sourced from PubChem (CID 156703851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).