[(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium

C13H15N6O2+ — CID 91241973

IUPAC[(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium
SMILESC=[N+](N/C(N)=N/C)c1cccn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N6O2/c1-15-13(14)16-17(2)12-8-5-9-18(12)10-6-3-4-7-11(10)19(20)21/h3-9H,2H2,1H3,(H3,14,15,16)/q+1
InChIKeyAAGNFPVLBMUEQA-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.18
Rot. Bonds4

About [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium

[(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium (PubChem CID 91241973) has the molecular formula C13H15N6O2+ and a molecular weight of 287.30 g/mol. Its IUPAC name is [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium.

Molecular Properties

Compound Name[(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium
PubChem CID91241973
Molecular FormulaC13H15N6O2+
Molecular Weight287.30 g/mol
Exact Mass287.13
IUPAC Name[(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium
SMILESC=[N+](N/C(N)=N/C)c1cccn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N6O2/c1-15-13(14)16-17(2)12-8-5-9-18(12)10-6-3-4-7-11(10)19(20)21/h3-9H,2H2,1H3,(H3,14,15,16)/q+1
InChIKeyAAGNFPVLBMUEQA-UHFFFAOYSA-N
XLogP1.18
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[1-(2-nitrophenyl)pyrrol-2-yl]methylideneamino]guanidine
CID 74831606
1-(2-nitrophenyl)pyrrole-2-carboxamide
CID 172778071
ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene
CID 90730072
1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine
CID 171774724
1-(2-nitrophenyl)phenanthro[9,10-b]pyrrole
CID 150782131
2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid
CID 175837601
carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate
CID 166569838
methyl 2-[[1-(2-nitrophenyl)pyrrole-2-carbonyl]amino]benzoate
CID 101355061
1-methyl-2-nitrobenzene;N-methyl-1-prop-1-en-2-ylpyridin-2-imine
CID 143409770
N-(2-amino-2-oxoethyl)-1-(2-nitrophenyl)pyrazole-3-carboxamide
CID 64590610
N-(N'-methylcarbamimidoyl)-4-nitro-1H-indole-2-carboxamide
CID 70216647
1-methyl-4-[3-[1-(2-nitrophenyl)pyrrol-2-yl]propyl]piperazine
CID 170864221

Frequently Asked Questions

What is the IUPAC name of [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium?
The IUPAC name of [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium (CID 91241973) is [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium.
What is the SMILES notation for [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium?
The canonical SMILES for [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium is C=[N+](N/C(N)=N/C)c1cccn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium?
The InChIKey is AAGNFPVLBMUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N6O2/c1-15-13(14)16-17(2)12-8-5-9-18(12)10-6-3-4-7-11(10)19(20)21/h3-9H,2H2,1H3,(H3,14,15,16)/q+1.
What are the key properties of [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium?
[(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium has a molecular weight of 287.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium is sourced from PubChem (CID 91241973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).