2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate

C11H11Cl2N5O5 — CID 135900530

IUPAC2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate
SMILESN/C(=N\N=C\c1c(Cl)cccc1Cl)NC(=O)OCCO[N+](=O)[O-]
InChIInChI=1S/C11H11Cl2N5O5/c12-8-2-1-3-9(13)7(8)6-15-17-10(14)16-11(19)22-4-5-23-18(20)21/h1-3,6H,4-5H2,(H3,14,16,17,19)/b15-6+
InChIKeyOEFPMFKWHKXXAN-GIDUJCDVSA-N
MW364.15 g/mol
LogP1.58
Rot. Bonds6

About 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate

2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate (PubChem CID 135900530) has the molecular formula C11H11Cl2N5O5 and a molecular weight of 364.15 g/mol. Its IUPAC name is 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate.

Molecular Properties

Compound Name2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate
PubChem CID135900530
Molecular FormulaC11H11Cl2N5O5
Molecular Weight364.15 g/mol
Exact Mass363.01
IUPAC Name2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate
SMILESN/C(=N\N=C\c1c(Cl)cccc1Cl)NC(=O)OCCO[N+](=O)[O-]
InChIInChI=1S/C11H11Cl2N5O5/c12-8-2-1-3-9(13)7(8)6-15-17-10(14)16-11(19)22-4-5-23-18(20)21/h1-3,6H,4-5H2,(H3,14,16,17,19)/b15-6+
InChIKeyOEFPMFKWHKXXAN-GIDUJCDVSA-N
XLogP1.58
TPSA141.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.15
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[(E)-(2,6-dichlorophenyl)methylideneamino]-1-hydroxyguanidine
CID 10060509
2-[(E)-(2,6-dichlorophenyl)methylideneamino]-1-hydroxyguanidine;hydrochloride
CID 172915821
1-butoxy-2-[(E)-(2,6-dichlorophenyl)methylideneamino]guanidine
CID 172918159
2-[(E)-(6-chloro-2,3-dinitrophenyl)methylideneamino]-1-hydroxyguanidine
CID 10277141
N-[N'-[(Z)-(2-chlorophenyl)methylideneamino]carbamimidoyl]acetamide
CID 137198212
methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate
CID 172916516
[3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate
CID 146217397
(E)-N-[N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 172964207
N-[(2,6-dichlorophenyl)methylideneamino]-4-nitrobenzamide
CID 774733
2-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxyethanamine
CID 88522933
[(E)-(2,6-dichlorophenyl)methylideneamino] acetate
CID 165348151
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]cyclopropanecarboxamide
CID 5420026

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate?
The IUPAC name of 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate (CID 135900530) is 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate.
What is the SMILES notation for 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate?
The canonical SMILES for 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate is N/C(=N\N=C\c1c(Cl)cccc1Cl)NC(=O)OCCO[N+](=O)[O-].
What is the InChIKey of 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate?
The InChIKey is OEFPMFKWHKXXAN-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H11Cl2N5O5/c12-8-2-1-3-9(13)7(8)6-15-17-10(14)16-11(19)22-4-5-23-18(20)21/h1-3,6H,4-5H2,(H3,14,16,17,19)/b15-6+.
What are the key properties of 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate?
2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate has a molecular weight of 364.15 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl N-[(E)-N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidoyl]carbamate is sourced from PubChem (CID 135900530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).