N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline

C14H13N5O3 — CID 2787580

IUPACN-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCn2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N5O3/c1-22-10-6-7-11(14(8-10)19(20)21)15-9-18-13-5-3-2-4-12(13)16-17-18/h2-8,15H,9H2,1H3
InChIKeyZZPZKVKWWIWJDN-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.42
Rot. Bonds5

About N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline

N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline (PubChem CID 2787580) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline
PubChem CID2787580
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC NameN-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCn2nnc3ccccc32)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13N5O3/c1-22-10-6-7-11(14(8-10)19(20)21)15-9-18-13-5-3-2-4-12(13)16-17-18/h2-8,15H,9H2,1H3
InChIKeyZZPZKVKWWIWJDN-UHFFFAOYSA-N
XLogP2.42
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(2-Methoxyphenyl)-1H-benzotriazole-1-methanamine
CID 708613
1-(3-Methoxy-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 1084173
2-(benzotriazol-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3165635
N-(1H-1,2,3-benzotriazol-1-ylmethyl)-4-methoxyaniline
CID 721566
N-[(1E)-1-(1H-1,2,3-Benzotriazol-1-YL)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-YL]-4-methoxyaniline
CID 5979328
N-[(1E)-1-(1H-1,2,3-Benzotriazol-1-YL)-3,4,4-trichloro-2-nitrobuta-1,3-dien-1-YL]-3,4-dimethoxyaniline
CID 9551288
N-(benzotriazol-1-ylmethyl)-4-(trifluoromethoxy)aniline
CID 2733052
N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-4-methoxyaniline
CID 15323349
N-[(1Z)-1-(benzotriazol-1-yl)-3,4,4-trichloro-2-nitrobuta-1,3-dienyl]-3,4-dimethoxyaniline
CID 98467471
(1E,3Z)-1-(benzotriazol-1-yl)-3,4-dichloro-N,N'-bis(4-ethoxyphenyl)-2-nitrobuta-1,3-diene-1,4-diamine
CID 5470200
2-[[(1Z,3E)-4-(benzotriazol-1-yl)-1,2-dichloro-4-(4-ethoxyanilino)-3-nitrobuta-1,3-dienyl]amino]ethanol
CID 5470201
(1Z,3E)-N-(2-aminoethyl)-4-(benzotriazol-1-yl)-1,2-dichloro-N'-(4-ethoxyphenyl)-3-nitrobuta-1,3-diene-1,4-diamine
CID 5470202

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline (CID 2787580) is N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline is COc1ccc(NCn2nnc3ccccc32)c([N+](=O)[O-])c1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline?
The InChIKey is ZZPZKVKWWIWJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-22-10-6-7-11(14(8-10)19(20)21)15-9-18-13-5-3-2-4-12(13)16-17-18/h2-8,15H,9H2,1H3.
What are the key properties of N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline?
N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline has a molecular weight of 299.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-4-methoxy-2-nitroaniline is sourced from PubChem (CID 2787580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).