N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide

C11H13N3O6 — CID 121223924

IUPACN-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
SMILESCOc1cc(C(NC=O)NC=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13N3O6/c1-19-9-3-7(11(12-5-15)13-6-16)8(14(17)18)4-10(9)20-2/h3-6,11H,1-2H3,(H,12,15)(H,13,16)
InChIKeyFZKLPONINWCDGP-UHFFFAOYSA-N
MW283.24 g/mol
LogP0.10
Rot. Bonds8

About N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide

N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide (PubChem CID 121223924) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
PubChem CID121223924
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC NameN-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide
SMILESCOc1cc(C(NC=O)NC=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H13N3O6/c1-19-9-3-7(11(12-5-15)13-6-16)8(14(17)18)4-10(9)20-2/h3-6,11H,1-2H3,(H,12,15)(H,13,16)
InChIKeyFZKLPONINWCDGP-UHFFFAOYSA-N
XLogP0.10
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(4,5-dimethoxy-2-nitrophenyl)-N-methylethanamine
CID 143593271
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916122
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-amine
CID 83007806
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576
2-amino-2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
CID 53419103
methyl (3S)-3-cyano-3-(4,5-dimethoxy-2-nitrophenyl)propanoate
CID 26435273
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide?
The IUPAC name of N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide (CID 121223924) is N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide.
What is the SMILES notation for N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide?
The canonical SMILES for N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide is COc1cc(C(NC=O)NC=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide?
The InChIKey is FZKLPONINWCDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-19-9-3-7(11(12-5-15)13-6-16)8(14(17)18)4-10(9)20-2/h3-6,11H,1-2H3,(H,12,15)(H,13,16).
What are the key properties of N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide?
N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide has a molecular weight of 283.24 g/mol, XLogP of 0.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-nitrophenyl)-formamidomethyl]formamide is sourced from PubChem (CID 121223924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).