1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine

C17H14N4O4 — CID 18751656

IUPAC1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine
SMILESCN(/C(N)=N/c1cccc2ccc(=O)oc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-20(12-5-3-6-13(10-12)21(23)24)17(18)19-14-7-2-4-11-8-9-15(22)25-16(11)14/h2-10H,1H3,(H2,18,19)
InChIKeyGBEDQYBFWJKFHP-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.78
Rot. Bonds3

About 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine

1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine (PubChem CID 18751656) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine.

Molecular Properties

Compound Name1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine
PubChem CID18751656
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine
SMILESCN(/C(N)=N/c1cccc2ccc(=O)oc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-20(12-5-3-6-13(10-12)21(23)24)17(18)19-14-7-2-4-11-8-9-15(22)25-16(11)14/h2-10H,1H3,(H2,18,19)
InChIKeyGBEDQYBFWJKFHP-UHFFFAOYSA-N
XLogP2.78
TPSA114.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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'}

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Related Compounds

1-(3-ethylphenyl)-1-methyl-2-(2-oxochromen-8-yl)guanidine;hydrochloride
CID 21191524
1-(3-methylphenyl)-2-(2-oxochromen-8-yl)guanidine
CID 18751915
N-methyl-N-(3-nitrophenyl)butanamide
CID 12033690
6-methyl-8-nitrochromen-2-one
CID 176726542
2-methoxy-N-methyl-N-(3-nitrophenyl)acetamide
CID 140995398
ethyl 3-amino-2-cyano-3-(N-methyl-3-nitroanilino)prop-2-enoate
CID 70599664
1-methyl-2-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18752006
1-(3-methylphenyl)-1-(3-nitrophenyl)urea
CID 175036473
N-methyl-N-(3-nitrophenyl)oxolane-2-carboxamide
CID 75388553
1,1-bis(3-nitrophenyl)guanidine
CID 54492138
N,N-dichloro-3-nitroaniline
CID 119097534
2-(3-nitrophenyl)guanidine
CID 15667866

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine?
The IUPAC name of 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine (CID 18751656) is 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine.
What is the SMILES notation for 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine?
The canonical SMILES for 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine is CN(/C(N)=N/c1cccc2ccc(=O)oc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine?
The InChIKey is GBEDQYBFWJKFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-20(12-5-3-6-13(10-12)21(23)24)17(18)19-14-7-2-4-11-8-9-15(22)25-16(11)14/h2-10H,1H3,(H2,18,19).
What are the key properties of 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine?
1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine has a molecular weight of 338.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-nitrophenyl)-2-(2-oxochromen-8-yl)guanidine is sourced from PubChem (CID 18751656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).