(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide

C14H16N4O5 — CID 108844295

IUPAC(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)N(CCO)CCO
InChIInChI=1S/C14H16N4O5/c15-9-11(14(21)17(5-7-19)6-8-20)10-16-12-3-1-2-4-13(12)18(22)23/h1-4,10,16,19-20H,5-8H2/b11-10-
InChIKeyDRFZQHXIFLKVOQ-KHPPLWFESA-N
MW320.31 g/mol
LogP0.23
Rot. Bonds8

About (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide

(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide (PubChem CID 108844295) has the molecular formula C14H16N4O5 and a molecular weight of 320.31 g/mol. Its IUPAC name is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide
PubChem CID108844295
Molecular FormulaC14H16N4O5
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)N(CCO)CCO
InChIInChI=1S/C14H16N4O5/c15-9-11(14(21)17(5-7-19)6-8-20)10-16-12-3-1-2-4-13(12)18(22)23/h1-4,10,16,19-20H,5-8H2/b11-10-
InChIKeyDRFZQHXIFLKVOQ-KHPPLWFESA-N
XLogP0.23
TPSA139.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(Z)-2-cyano-3-(2-fluoroanilino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844443
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108844509
(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide
CID 5375664
(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108854356
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846160
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845787
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108844412
(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile
CID 108843552
2-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845414

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide (CID 108844295) is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide is N#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)N(CCO)CCO.
What is the InChIKey of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide?
The InChIKey is DRFZQHXIFLKVOQ-KHPPLWFESA-N. The full InChI is InChI=1S/C14H16N4O5/c15-9-11(14(21)17(5-7-19)6-8-20)10-16-12-3-1-2-4-13(12)18(22)23/h1-4,10,16,19-20H,5-8H2/b11-10-.
What are the key properties of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide?
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide has a molecular weight of 320.31 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide is sourced from PubChem (CID 108844295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).