N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide

C10H11BrN4O3 — CID 18649374

IUPACN-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide
SMILESCN/C(=C\[N+](=O)[O-])N(C=O)Cc1ccc(Br)nc1
InChIInChI=1S/C10H11BrN4O3/c1-12-10(6-15(17)18)14(7-16)5-8-2-3-9(11)13-4-8/h2-4,6-7,12H,5H2,1H3/b10-6+
InChIKeyBHIIUKDGVIJFDC-UXBLZVDNSA-N
MW315.13 g/mol
LogP1.10
Rot. Bonds6

About N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide

N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide (PubChem CID 18649374) has the molecular formula C10H11BrN4O3 and a molecular weight of 315.13 g/mol. Its IUPAC name is N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide.

Molecular Properties

Compound NameN-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide
PubChem CID18649374
Molecular FormulaC10H11BrN4O3
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC NameN-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide
SMILESCN/C(=C\[N+](=O)[O-])N(C=O)Cc1ccc(Br)nc1
InChIInChI=1S/C10H11BrN4O3/c1-12-10(6-15(17)18)14(7-16)5-8-2-3-9(11)13-4-8/h2-4,6-7,12H,5H2,1H3/b10-6+
InChIKeyBHIIUKDGVIJFDC-UXBLZVDNSA-N
XLogP1.10
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide
CID 157130346
(Z)-1-N'-[(6-methoxy-3-pyridinyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 22450522
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
1-N'-[(4,6-dibromo-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
CID 141277230
1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 59896589
1-N'-methoxy-1-N-methyl-2-nitro-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 59896622
[(6-bromo-3-pyridinyl)methylamino]methanethiol;1-nitroethene
CID 88611908
1-N'-[(6-bromo-3-pyridinyl)methyl]-1-N,1-N,1-N'-trimethyl-2-nitroethane-1,1-diamine
CID 57226473
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
CID 157449755
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CID 87446492

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide?
The IUPAC name of N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide (CID 18649374) is N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide.
What is the SMILES notation for N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide?
The canonical SMILES for N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide is CN/C(=C\[N+](=O)[O-])N(C=O)Cc1ccc(Br)nc1.
What is the InChIKey of N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide?
The InChIKey is BHIIUKDGVIJFDC-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H11BrN4O3/c1-12-10(6-15(17)18)14(7-16)5-8-2-3-9(11)13-4-8/h2-4,6-7,12H,5H2,1H3/b10-6+.
What are the key properties of N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide?
N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide has a molecular weight of 315.13 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide is sourced from PubChem (CID 18649374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).