N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide

C15H13BrClN3O3 — CID 169366129

IUPACN'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1cc(OCc2ccccc2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrClN3O3/c16-11-6-13(20(21)22)12(19-15(18)8-17)7-14(11)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,18,19)
InChIKeySRMQUMLXOYIRFX-UHFFFAOYSA-N
MW398.64 g/mol
LogP4.16
Rot. Bonds6

About N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide

N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide (PubChem CID 169366129) has the molecular formula C15H13BrClN3O3 and a molecular weight of 398.64 g/mol. Its IUPAC name is N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide
PubChem CID169366129
Molecular FormulaC15H13BrClN3O3
Molecular Weight398.64 g/mol
Exact Mass396.98
IUPAC NameN'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1cc(OCc2ccccc2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13BrClN3O3/c16-11-6-13(20(21)22)12(19-15(18)8-17)7-14(11)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,18,19)
InChIKeySRMQUMLXOYIRFX-UHFFFAOYSA-N
XLogP4.16
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
(1Z)-2-amino-N-(4-bromo-2-nitro-5-phenylmethoxyanilino)-2-iminoethanimidoyl cyanide
CID 172976749
2-(4-bromo-2-nitro-6-phenylmethoxyphenyl)acetamide
CID 91054611
N'-(2-bromo-4-nitrophenyl)-2-chloroethanimidamide
CID 169365087
2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168601905
5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride
CID 77174849
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide?
The IUPAC name of N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide (CID 169366129) is N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide.
What is the SMILES notation for N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide?
The canonical SMILES for N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide is N/C(CCl)=N/c1cc(OCc2ccccc2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide?
The InChIKey is SRMQUMLXOYIRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN3O3/c16-11-6-13(20(21)22)12(19-15(18)8-17)7-14(11)23-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,18,19).
What are the key properties of N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide?
N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide has a molecular weight of 398.64 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide is sourced from PubChem (CID 169366129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).