N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline

C15H12IN7O2 — CID 2825330

IUPACN-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=CCc2nnnn2-c2ccc(I)cc2)cc1
InChIInChI=1S/C15H12IN7O2/c16-11-1-5-13(6-2-11)22-15(19-20-21-22)9-10-17-18-12-3-7-14(8-4-12)23(24)25/h1-8,10,18H,9H2
InChIKeyOPOQSITWQNFIPD-UHFFFAOYSA-N
MW449.21 g/mol
LogP2.82
Rot. Bonds6

About N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline

N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline (PubChem CID 2825330) has the molecular formula C15H12IN7O2 and a molecular weight of 449.21 g/mol. Its IUPAC name is N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline
PubChem CID2825330
Molecular FormulaC15H12IN7O2
Molecular Weight449.21 g/mol
Exact Mass449.01
IUPAC NameN-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=CCc2nnnn2-c2ccc(I)cc2)cc1
InChIInChI=1S/C15H12IN7O2/c16-11-1-5-13(6-2-11)22-15(19-20-21-22)9-10-17-18-12-3-7-14(8-4-12)23(24)25/h1-8,10,18H,9H2
InChIKeyOPOQSITWQNFIPD-UHFFFAOYSA-N
XLogP2.82
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-2-[1-(4-fluorophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline
CID 6004454
N-[2-[1-(4-bromophenyl)tetrazol-5-yl]ethylideneamino]-4-chloroaniline
CID 5083000
N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethylideneamino]-3,4-dichloroaniline
CID 6265548
N-[2-[1-(3,4-dichlorophenyl)tetrazol-5-yl]ethylideneamino]-4-fluoroaniline
CID 4130935
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
1-[1-(4-iodophenyl)tetrazol-5-yl]-N-methylmethanamine
CID 62737573
2,4-dichloro-N-[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethylideneamino]aniline
CID 6030953
2,4-dichloro-N-[2-(1-phenyltetrazol-5-yl)ethylideneamino]aniline
CID 2825686
N-[(E)-butylideneamino]-4-nitroaniline
CID 11095804
1-(4-iodophenyl)-5-propyltetrazole
CID 62081335
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085127

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline?
The IUPAC name of N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline (CID 2825330) is N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline?
The canonical SMILES for N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline is O=[N+]([O-])c1ccc(NN=CCc2nnnn2-c2ccc(I)cc2)cc1.
What is the InChIKey of N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline?
The InChIKey is OPOQSITWQNFIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN7O2/c16-11-1-5-13(6-2-11)22-15(19-20-21-22)9-10-17-18-12-3-7-14(8-4-12)23(24)25/h1-8,10,18H,9H2.
What are the key properties of N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline?
N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline has a molecular weight of 449.21 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-iodophenyl)tetrazol-5-yl]ethylideneamino]-4-nitroaniline is sourced from PubChem (CID 2825330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).