carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate

C15H16N6O4 — CID 166569838

IUPACcarbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate
SMILESNN=C(N)[NH+]=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].O=C[O-]
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
LogP-1.90
Rot. Bonds4

About carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate

carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate (PubChem CID 166569838) has the molecular formula C15H16N6O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate.

Molecular Properties

Compound Namecarbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate
PubChem CID166569838
Molecular FormulaC15H16N6O4
Molecular Weight344.33 g/mol
Exact Mass344.12
IUPAC Namecarbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate
SMILESNN=C(N)[NH+]=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].O=C[O-]
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
XLogP-1.90
TPSA166.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-amino-1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine;formic acid
CID 175837601
1-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]guanidine
CID 171774724
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
1-(2-nitrophenyl)pyrrole-2-carboxamide
CID 172778071
(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
[(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
1-(2-nitrophenyl)phenanthro[9,10-b]pyrrole
CID 150782131
1-(2-nitrophenyl)imidazole-4-carboxamide
CID 97178913
formamide;2-nitrophenol
CID 20538790

Frequently Asked Questions

What is the IUPAC name of carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate?
The IUPAC name of carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate (CID 166569838) is carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate.
What is the SMILES notation for carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate?
The canonical SMILES for carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate is NN=C(N)[NH+]=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].O=C[O-].
What is the InChIKey of carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate?
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 carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate?
carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate has a molecular weight of 344.33 g/mol, XLogP of -1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamohydrazonoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium formate is sourced from PubChem (CID 166569838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).