N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide

C13H13N5O5 — CID 135637254

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nc[nH]c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N5O5/c1-22-9-4-3-8(5-10(9)23-2)6-16-17-13(19)11-12(18(20)21)15-7-14-11/h3-7H,1-2H3,(H,14,15)(H,17,19)/b16-6+
InChIKeyQDUICCBYOJVCNZ-OMCISZLKSA-N
MW319.28 g/mol
LogP1.10
Rot. Bonds6

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide (PubChem CID 135637254) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
PubChem CID135637254
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2nc[nH]c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N5O5/c1-22-9-4-3-8(5-10(9)23-2)6-16-17-13(19)11-12(18(20)21)15-7-14-11/h3-7H,1-2H3,(H,14,15)(H,17,19)/b16-6+
InChIKeyQDUICCBYOJVCNZ-OMCISZLKSA-N
XLogP1.10
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

5-nitro-N-[(4-nitrophenyl)methylideneamino]-1H-imidazole-4-carboxamide
CID 135539369
N-[[4-(diethylamino)phenyl]methylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135444005
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135714042
3,4-dimethoxy-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9232133
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 840681
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide (CID 135637254) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nc[nH]c2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
The InChIKey is QDUICCBYOJVCNZ-OMCISZLKSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-22-9-4-3-8(5-10(9)23-2)6-16-17-13(19)11-12(18(20)21)15-7-14-11/h3-7H,1-2H3,(H,14,15)(H,17,19)/b16-6+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide has a molecular weight of 319.28 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-nitro-1H-imidazole-4-carboxamide is sourced from PubChem (CID 135637254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).