N-(cyclododecylideneamino)-3-nitroaniline

C18H27N3O2 — CID 4035355

IUPACN-(cyclododecylideneamino)-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NN=C2CCCCCCCCCCC2)c1
InChIInChI=1S/C18H27N3O2/c22-21(23)18-14-10-13-17(15-18)20-19-16-11-8-6-4-2-1-3-5-7-9-12-16/h10,13-15,20H,1-9,11-12H2
InChIKeyVDQLFFHHKYQMTJ-UHFFFAOYSA-N
MW317.43 g/mol
LogP5.67
Rot. Bonds3

About N-(cyclododecylideneamino)-3-nitroaniline

N-(cyclododecylideneamino)-3-nitroaniline (PubChem CID 4035355) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-(cyclododecylideneamino)-3-nitroaniline.

Molecular Properties

Compound NameN-(cyclododecylideneamino)-3-nitroaniline
PubChem CID4035355
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-(cyclododecylideneamino)-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(NN=C2CCCCCCCCCCC2)c1
InChIInChI=1S/C18H27N3O2/c22-21(23)18-14-10-13-17(15-18)20-19-16-11-8-6-4-2-1-3-5-7-9-12-16/h10,13-15,20H,1-9,11-12H2
InChIKeyVDQLFFHHKYQMTJ-UHFFFAOYSA-N
XLogP5.67
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(cyclohexylideneamino)-4-nitroaniline
CID 616169
N-[(E)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-nitroaniline
CID 9077283
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitroaniline
CID 9077133
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
CID 58015538
CID 58015538
1-[1-(3-nitroanilino)ethyl]azepan-2-one
CID 54671647
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
hydrazine;bis((3-nitrophenyl)hydrazine);hydrate
CID 158997537
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469

Frequently Asked Questions

What is the IUPAC name of N-(cyclododecylideneamino)-3-nitroaniline?
The IUPAC name of N-(cyclododecylideneamino)-3-nitroaniline (CID 4035355) is N-(cyclododecylideneamino)-3-nitroaniline.
What is the SMILES notation for N-(cyclododecylideneamino)-3-nitroaniline?
The canonical SMILES for N-(cyclododecylideneamino)-3-nitroaniline is O=[N+]([O-])c1cccc(NN=C2CCCCCCCCCCC2)c1.
What is the InChIKey of N-(cyclododecylideneamino)-3-nitroaniline?
The InChIKey is VDQLFFHHKYQMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c22-21(23)18-14-10-13-17(15-18)20-19-16-11-8-6-4-2-1-3-5-7-9-12-16/h10,13-15,20H,1-9,11-12H2.
What are the key properties of N-(cyclododecylideneamino)-3-nitroaniline?
N-(cyclododecylideneamino)-3-nitroaniline has a molecular weight of 317.43 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclododecylideneamino)-3-nitroaniline is sourced from PubChem (CID 4035355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).