[1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate

C14H15N3O5 — CID 70483338

IUPAC[1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(Nc2ccccc2[N+](=O)[O-])c(C)cn1C
InChIInChI=1S/C14H15N3O5/c1-9-8-16(2)13(22-14(18)21-3)12(9)15-10-6-4-5-7-11(10)17(19)20/h4-8,15H,1-3H3
InChIKeyVEMMFCHADRCJAK-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.13
Rot. Bonds4

About [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate

[1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate (PubChem CID 70483338) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate.

Molecular Properties

Compound Name[1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate
PubChem CID70483338
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Name[1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(Nc2ccccc2[N+](=O)[O-])c(C)cn1C
InChIInChI=1S/C14H15N3O5/c1-9-8-16(2)13(22-14(18)21-3)12(9)15-10-6-4-5-7-11(10)17(19)20/h4-8,15H,1-3H3
InChIKeyVEMMFCHADRCJAK-UHFFFAOYSA-N
XLogP3.13
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate
CID 20515465
[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-nitrophenyl)-1H-pyrazin-3-yl] methyl carbonate
CID 70493581
N,N,5-trimethyl-4-(2-nitroanilino)-1H-pyrazole-3-carboxamide
CID 70472746
methyl 3-(2-nitroanilino)pyridine-4-carboxylate
CID 170913350
1-methoxy-3-(2-nitrophenyl)urea
CID 5118632
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
(4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate
CID 56799793
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 7284581
N,N,1-trimethyl-4-(2-nitroanilino)pyrazole-5-carboxamide
CID 20550014

Frequently Asked Questions

What is the IUPAC name of [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate?
The IUPAC name of [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate (CID 70483338) is [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate.
What is the SMILES notation for [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate?
The canonical SMILES for [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate is COC(=O)Oc1c(Nc2ccccc2[N+](=O)[O-])c(C)cn1C.
What is the InChIKey of [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate?
The InChIKey is VEMMFCHADRCJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-9-8-16(2)13(22-14(18)21-3)12(9)15-10-6-4-5-7-11(10)17(19)20/h4-8,15H,1-3H3.
What are the key properties of [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate?
[1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate has a molecular weight of 305.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-dimethyl-3-(2-nitroanilino)pyrrol-2-yl] methyl carbonate is sourced from PubChem (CID 70483338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).