2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid

C15H16N6O4 — CID 175837601

IUPAC2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid
SMILESNN=C(N)N=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].O=CO
InChIInChI=1S/C14H14N6O2.CH2O2/c15-14(18-16)17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22;2-1-3/h1-10H,16H2,(H2,15,18);1H,(H,2,3)
InChIKeyMLVDAJPQRDTPHN-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.36
Rot. Bonds4

About 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid

2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid (PubChem CID 175837601) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid.

Molecular Properties

Compound Name2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid
PubChem CID175837601
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Name2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid
SMILESNN=C(N)N=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].O=CO
InChIInChI=1S/C14H14N6O2.CH2O2/c15-14(18-16)17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22;2-1-3/h1-10H,16H2,(H2,15,18);1H,(H,2,3)
InChIKeyMLVDAJPQRDTPHN-UHFFFAOYSA-N
XLogP1.36
TPSA162.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine
CID 171774724
carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate
CID 166569838
hexanedioic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine
CID 175818814
bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate
CID 171480537
2-methyl-1-[[1-(2-nitrophenyl)pyrrol-2-yl]methylideneamino]guanidine
CID 74831606
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylideneamino]guanidine
CID 175818881
1-(2-nitrophenyl)pyrrole-2-carboxamide
CID 172778071
[(N'-methylcarbamimidoyl)amino]-methylidene-[1-(2-nitrophenyl)pyrrol-2-yl]azanium
CID 91241973
ethane;1-[1-(2-nitrophenyl)pyrrol-2-yl]ethanone;prop-1-ene
CID 90730072
N-[(Z)-[1-(2-fluorophenyl)pyrrol-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126110373
1-(2-nitrophenyl)phenanthro[9,10-b]pyrrole
CID 150782131
1-(2-nitrophenyl)imidazole-4-carboxamide
CID 97178913

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid?
The IUPAC name of 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid (CID 175837601) is 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid.
What is the SMILES notation for 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid?
The canonical SMILES for 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid is NN=C(N)N=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].O=CO.
What is the InChIKey of 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid?
The InChIKey is MLVDAJPQRDTPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2.CH2O2/c15-14(18-16)17-9-3-5-11-6-4-10-19(11)12-7-1-2-8-13(12)20(21)22;2-1-3/h1-10H,16H2,(H2,15,18);1H,(H,2,3).
What are the key properties of 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid?
2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid has a molecular weight of 344.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid is sourced from PubChem (CID 175837601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).